(3Z)-3,6-dimethylhepta-3,6-dienoic acid

C9H14O2 — CID 14844134

IUPAC(3Z)-3,6-dimethylhepta-3,6-dienoic acid
SMILESC=C(C)C/C=C(/C)CC(=O)O
InChIInChI=1S/C9H14O2/c1-7(2)4-5-8(3)6-9(10)11/h5H,1,4,6H2,2-3H3,(H,10,11)/b8-5-
InChIKeyCJFAQHMFUBWJOU-YVMONPNESA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds4

About (3Z)-3,6-dimethylhepta-3,6-dienoic acid

(3Z)-3,6-dimethylhepta-3,6-dienoic acid (PubChem CID 14844134) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3Z)-3,6-dimethylhepta-3,6-dienoic acid.

Molecular Properties

Compound Name(3Z)-3,6-dimethylhepta-3,6-dienoic acid
PubChem CID14844134
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3Z)-3,6-dimethylhepta-3,6-dienoic acid
SMILESC=C(C)C/C=C(/C)CC(=O)O
InChIInChI=1S/C9H14O2/c1-7(2)4-5-8(3)6-9(10)11/h5H,1,4,6H2,2-3H3,(H,10,11)/b8-5-
InChIKeyCJFAQHMFUBWJOU-YVMONPNESA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3,6-dimethylhepta-3,6-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

(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
ethene;3-oxobutanoic acid
CID 160700842
(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
ethenol;3-oxobutanoic acid
CID 87303365
3,6-dimethylhepta-1,3,6-triene
CID 123605214
(5E)-8-methyl-4-oxonona-5,8-dienoic acid
CID 176556738
3-oxobutanoic acid
CID 96
(2E)-2-(acetamidomethylidene)butanedioic acid
CID 6168433

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,6-dimethylhepta-3,6-dienoic acid?
The IUPAC name of (3Z)-3,6-dimethylhepta-3,6-dienoic acid (CID 14844134) is (3Z)-3,6-dimethylhepta-3,6-dienoic acid.
What is the SMILES notation for (3Z)-3,6-dimethylhepta-3,6-dienoic acid?
The canonical SMILES for (3Z)-3,6-dimethylhepta-3,6-dienoic acid is C=C(C)C/C=C(/C)CC(=O)O.
What is the InChIKey of (3Z)-3,6-dimethylhepta-3,6-dienoic acid?
The InChIKey is CJFAQHMFUBWJOU-YVMONPNESA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)4-5-8(3)6-9(10)11/h5H,1,4,6H2,2-3H3,(H,10,11)/b8-5-.
What are the key properties of (3Z)-3,6-dimethylhepta-3,6-dienoic acid?
(3Z)-3,6-dimethylhepta-3,6-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,6-dimethylhepta-3,6-dienoic acid is sourced from PubChem (CID 14844134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).