2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid

C21H34O3 — CID 162887074

IUPAC2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCOCC=C(C)CCC=C(CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H34O3/c1-17(2)9-6-10-18(3)11-7-13-20(21(22)23)14-8-12-19(4)15-16-24-5/h9,11,14-15H,6-8,10,12-13,16H2,1-5H3,(H,22,23)
InChIKeyPSFGNZBYXOCWDG-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.84
Rot. Bonds12

About 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid

2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid (PubChem CID 162887074) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid.

Molecular Properties

Compound Name2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
PubChem CID162887074
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCOCC=C(C)CCC=C(CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H34O3/c1-17(2)9-6-10-18(3)11-7-13-20(21(22)23)14-8-12-19(4)15-16-24-5/h9,11,14-15H,6-8,10,12-13,16H2,1-5H3,(H,22,23)
InChIKeyPSFGNZBYXOCWDG-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The IUPAC name of 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid (CID 162887074) is 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid.
What is the SMILES notation for 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The canonical SMILES for 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid is COCC=C(C)CCC=C(CCC=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The InChIKey is PSFGNZBYXOCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-17(2)9-6-10-18(3)11-7-13-20(21(22)23)14-8-12-19(4)15-16-24-5/h9,11,14-15H,6-8,10,12-13,16H2,1-5H3,(H,22,23).
What are the key properties of 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid is sourced from PubChem (CID 162887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).