Fumaric acid, 2,3-dichlorophenyl isohexyl ester

Fumaric acid, 2,3-dichlorophenyl isohexyl ester
Compound Structure:
Synonyms: 4-O-(2,3-dichlorophenyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate; Fumaric acid, 2,3-dichlorophenyl isohexyl ester
Compound ID: NMPC-1059
PubChem ID:

91728086
Molecular Formula: C16H18Cl2O4
Canonical SMILES: CC(C)CCCOC(=O)C=CC(=O)OC1=C(C(=CC=C1)Cl)Cl
InChIKey: VIVFFGJDRNTIGZ-CMDGGOBGSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

345.2 g/mol

XLogP3-AA

5.1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

4

Rotatable Bond Count

9

Exact Mass

344.0582144 g/mol

Monoisotopic Mass

344.0582144 g/mol

Topological Polar Surface Area

52.6Ų

Heavy Atom Count

22

Formal Charge

0

Complexity

396

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem        
Source Species: Tetrapleura tetraptera
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