Mrv1652305231918542D          

  9  8  0  0  1  0            999 V2000
   24.0591  -17.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4880  -16.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7736  -15.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6301  -16.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3447  -15.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0591  -16.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9156  -15.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6301  -17.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7736  -15.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000624

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
LVRFTAZAXQPQHI-RXMQYKEDSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.706299606781844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.7822806383333333

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.276112311717824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.257807082104199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.801045430820605

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.513400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-hydroxyisocaproate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000624

> <GENERIC_NAME>
D-Leucic acid

> <SYNONYMS>
(-)-2-Hydroxyisocaproate; (-)-2-Hydroxyisocaproic acid; (-)-a-Hydroxyisocaproate; (-)-a-Hydroxyisocaproic acid; (-)-alpha-Hydroxyisocaproate; (-)-alpha-Hydroxyisocaproic acid; (R)-2-hydroxy-4-methyl-Pentanoate; (R)-2-hydroxy-4-methyl-Pentanoic acid; (R)-2-Hydroxy-4-methylpentanoate; (R)-2-Hydroxy-4-methylpentanoic acid; (R)-2-Hydroxyisocaproate; (R)-2-Hydroxyisocaproic acid; (R)-Leucate; (R)-Leucic acid; 2-hydroxy-4-methyl-D-Valerate; 2-hydroxy-4-methyl-D-Valeric acid; 2-hydroxy-4-methyl-delta-Valerate; 2-hydroxy-4-methyl-delta-Valeric acid; D-2-Hydroxy-4-methylpentanoate; D-2-Hydroxy-4-methylpentanoic acid; D-2-Hydroxy-4-methylvalerate; D-2-Hydroxy-4-methylvaleric acid; D-2-Hydroxyisocaproate; D-2-Hydroxyisocaproic acid; D-a-Hydroxyisocaproate; D-a-Hydroxyisocaproic acid; D-Leucate; D-Leucic acid; delta-2-Hydroxy-4-methylpentanoate; delta-2-Hydroxy-4-methylpentanoic acid; delta-2-Hydroxy-4-methylvalerate; delta-2-Hydroxy-4-methylvaleric acid; delta-2-Hydroxyisocaproate; delta-2-Hydroxyisocaproic acid; delta-alpha-Hydroxyisocaproate; delta-alpha-Hydroxyisocaproic acid; delta-Leucate; delta-Leucic acid

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