3-ethenylhexa-3,4-dienoic acid

C8H10O2 — CID 89179063

IUPAC3-ethenylhexa-3,4-dienoic acid
SMILESC=CC(=C=CC)CC(=O)O
InChIInChI=1S/C8H10O2/c1-3-5-7(4-2)6-8(9)10/h3-4H,2,6H2,1H3,(H,9,10)
InChIKeyDYBHXJLUQXPOOX-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.75
Rot. Bonds3

About 3-ethenylhexa-3,4-dienoic acid

3-ethenylhexa-3,4-dienoic acid (PubChem CID 89179063) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-ethenylhexa-3,4-dienoic acid.

Molecular Properties

Compound Name3-ethenylhexa-3,4-dienoic acid
PubChem CID89179063
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3-ethenylhexa-3,4-dienoic acid
SMILESC=CC(=C=CC)CC(=O)O
InChIInChI=1S/C8H10O2/c1-3-5-7(4-2)6-8(9)10/h3-4H,2,6H2,1H3,(H,9,10)
InChIKeyDYBHXJLUQXPOOX-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 162112732
buta-1,3-diene;propanedioic acid
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N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid
CID 6713382
2-hydroxyacetic acid;prop-1-ene
CID 19035670
2-hydroxyacetic acid;tris(prop-1-ene)
CID 159374774
ethenol;3-oxobutanoic acid
CID 87303365
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
methanol;propanedioic acid
CID 87156965
ethene;propanedioic acid
CID 159912302
3-ethylidenehepta-4,6-dienoic acid
CID 90984138

Frequently Asked Questions

What is the IUPAC name of 3-ethenylhexa-3,4-dienoic acid?
The IUPAC name of 3-ethenylhexa-3,4-dienoic acid (CID 89179063) is 3-ethenylhexa-3,4-dienoic acid.
What is the SMILES notation for 3-ethenylhexa-3,4-dienoic acid?
The canonical SMILES for 3-ethenylhexa-3,4-dienoic acid is C=CC(=C=CC)CC(=O)O.
What is the InChIKey of 3-ethenylhexa-3,4-dienoic acid?
The InChIKey is DYBHXJLUQXPOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-5-7(4-2)6-8(9)10/h3-4H,2,6H2,1H3,(H,9,10).
What are the key properties of 3-ethenylhexa-3,4-dienoic acid?
3-ethenylhexa-3,4-dienoic acid has a molecular weight of 138.17 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylhexa-3,4-dienoic acid is sourced from PubChem (CID 89179063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).