3-hexyldodeca-9,11-dienoic acid

C18H32O2 — CID 175194896

IUPAC3-hexyldodeca-9,11-dienoic acid
SMILESC=CC=CCCCCCC(CCCCCC)CC(=O)O
InChIInChI=1S/C18H32O2/c1-3-5-7-9-10-11-13-15-17(16-18(19)20)14-12-8-6-4-2/h3,5,7,17H,1,4,6,8-16H2,2H3,(H,19,20)
InChIKeyXGTROVAFUBYOQW-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.74
Rot. Bonds14

About 3-hexyldodeca-9,11-dienoic acid

3-hexyldodeca-9,11-dienoic acid (PubChem CID 175194896) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-hexyldodeca-9,11-dienoic acid.

Molecular Properties

Compound Name3-hexyldodeca-9,11-dienoic acid
PubChem CID175194896
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-hexyldodeca-9,11-dienoic acid
SMILESC=CC=CCCCCCC(CCCCCC)CC(=O)O
InChIInChI=1S/C18H32O2/c1-3-5-7-9-10-11-13-15-17(16-18(19)20)14-12-8-6-4-2/h3,5,7,17H,1,4,6,8-16H2,2H3,(H,19,20)
InChIKeyXGTROVAFUBYOQW-UHFFFAOYSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-hexyldodeca-9,11-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

3-pentyltrideca-10,12-dienoic acid
CID 173172715
3-[(3Z)-hexa-3,5-dienyl]decanoic acid
CID 87988632
acetic acid;(13E)-hexadeca-13,15-dien-6-ol
CID 175333798
3-tetradecyloctadecanoic acid
CID 18954670
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
3-heptylpentanedioic acid
CID 14574131
(15E)-octadeca-15,17-dien-9-amine
CID 87547455
(15E)-octadeca-15,17-dien-6-amine
CID 142684215
2-propylhexadeca-13,15-dienoic acid
CID 175937225
11-ethyltrideca-1,3-diene
CID 163546682
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757

Frequently Asked Questions

What is the IUPAC name of 3-hexyldodeca-9,11-dienoic acid?
The IUPAC name of 3-hexyldodeca-9,11-dienoic acid (CID 175194896) is 3-hexyldodeca-9,11-dienoic acid.
What is the SMILES notation for 3-hexyldodeca-9,11-dienoic acid?
The canonical SMILES for 3-hexyldodeca-9,11-dienoic acid is C=CC=CCCCCCC(CCCCCC)CC(=O)O.
What is the InChIKey of 3-hexyldodeca-9,11-dienoic acid?
The InChIKey is XGTROVAFUBYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-7-9-10-11-13-15-17(16-18(19)20)14-12-8-6-4-2/h3,5,7,17H,1,4,6,8-16H2,2H3,(H,19,20).
What are the key properties of 3-hexyldodeca-9,11-dienoic acid?
3-hexyldodeca-9,11-dienoic acid has a molecular weight of 280.45 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyldodeca-9,11-dienoic acid is sourced from PubChem (CID 175194896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).