methyl ester-Hepta-2,4-dienoic acid

methyl ester-Hepta-2,4-dienoic acid
Compound Structure:
Synonyms: methyl (2E,4Z)-hepta-2,4-dienoate
Compound ID: NMPC-1249
PubChem ID:

12754482
Molecular Formula: C8H12O2
Canonical SMILES: CCC=CC=CC(=O)OC
InChIKey: GCYDJSKTCBITBG-SCFJQAPRSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

140.18 g/mol

XLogP3-AA

2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

4

Exact Mass

140.083729621 g/mol

Monoisotopic Mass

140.083729621 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

10

Formal Charge

0

Complexity

145

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

2

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem            
Source Species: Ageratum conyzoides
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