Mrv1652305271900302D          

  7  6  0  0  0  0            999 V2000
    0.1029   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001470

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

> <INCHI_KEY>
UIERETOOQGIECD-ONEGZZNKSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.386001376060808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.3151327766666667

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.971335232759619

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.322000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiglic acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001470

> <GENERIC_NAME>
Tiglic acid

> <SYNONYMS>
(2E)-2-Methyl-2-butenoate; (2E)-2-Methyl-2-butenoic acid; (E)-2,3-Dimethylacrylate; (E)-2,3-Dimethylacrylic acid; (E)-2-methyl-2-Butenoate; (E)-2-methyl-2-Butenoic acid; (E)-2-methyl-Crotonate; (E)-2-methyl-Crotonic acid; (E)-2-Methylcrotonate; (E)-2-Methylcrotonic acid; 2,3-Dimethylacrylate; 2,3-Dimethylacrylic acid; 2-methyl-(E)-2-butenoate; 2-methyl-(E)-2-butenoic acid; 2-methyl-2-butenoate; 2-methyl-2-butenoic acid; 2-methyl-Crotonate; 2-methyl-Crotonic acid; 2-Methylbut-2-enoate; 2-Methylbut-2-enoic acid; Cevadate; Cevadic acid; E-Tiglate; E-Tiglic acid; epsilon-Tiglate; epsilon-Tiglic acid; Methylbutenoicacid; Tiglate; Tiglinate; Tiglinic acid; trans-2,3-Dimethylacrylate; trans-2,3-Dimethylacrylic acid; trans-2-Methyl-2-butenoate; trans-2-Methyl-2-butenoic acid; trans-2-Methylcrotonate; trans-2-Methylcrotonic acid; trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoate; trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid; trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinate; trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinic acid; trans-alpha,beta-Dimethylacrylate; trans-alpha,beta-Dimethylacrylic acid

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