4-methylhepta-2,6-dienoic acid

C8H12O2 — CID 123607563

IUPAC4-methylhepta-2,6-dienoic acid
SMILESC=CCC(C)C=CC(=O)O
InChIInChI=1S/C8H12O2/c1-3-4-7(2)5-6-8(9)10/h3,5-7H,1,4H2,2H3,(H,9,10)
InChIKeyDKERUHPTQXBUBD-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.84
Rot. Bonds4

About 4-methylhepta-2,6-dienoic acid

4-methylhepta-2,6-dienoic acid (PubChem CID 123607563) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-methylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name4-methylhepta-2,6-dienoic acid
PubChem CID123607563
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-methylhepta-2,6-dienoic acid
SMILESC=CCC(C)C=CC(=O)O
InChIInChI=1S/C8H12O2/c1-3-4-7(2)5-6-8(9)10/h3,5-7H,1,4H2,2H3,(H,9,10)
InChIKeyDKERUHPTQXBUBD-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methylhepta-2,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-5-methylocta-3,7-dienoic acid
CID 12676518
(E)-4-methylhex-2-enedioic acid
CID 102597366
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
acetic acid;2,4-dimethylhepta-2,6-dien-1-ol
CID 71343494
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(2E)-4,5-dimethylhepta-2,6-dienoic acid
CID 139530210
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(E)-4-methyltetradec-2-enoic acid
CID 173352049
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-fluoropent-2-enoic acid
CID 87509994
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
4-methyl-5-[2-(2-propoxyethoxy)ethoxy]pent-2-enoic acid
CID 91252711

Frequently Asked Questions

What is the IUPAC name of 4-methylhepta-2,6-dienoic acid?
The IUPAC name of 4-methylhepta-2,6-dienoic acid (CID 123607563) is 4-methylhepta-2,6-dienoic acid.
What is the SMILES notation for 4-methylhepta-2,6-dienoic acid?
The canonical SMILES for 4-methylhepta-2,6-dienoic acid is C=CCC(C)C=CC(=O)O.
What is the InChIKey of 4-methylhepta-2,6-dienoic acid?
The InChIKey is DKERUHPTQXBUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-7(2)5-6-8(9)10/h3,5-7H,1,4H2,2H3,(H,9,10).
What are the key properties of 4-methylhepta-2,6-dienoic acid?
4-methylhepta-2,6-dienoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhepta-2,6-dienoic acid is sourced from PubChem (CID 123607563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).