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

C20H32O3 — CID 54573356

IUPAC2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)C(=O)O
InChIInChI=1S/C20H32O3/c1-16(2)8-5-9-17(3)10-6-12-19(20(22)23)13-7-11-18(4)14-15-21/h8,10,13-14,21H,5-7,9,11-12,15H2,1-4H3,(H,22,23)
InChIKeyZYWHCDRAABRVKM-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.19
Rot. Bonds11

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

2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid (PubChem CID 54573356) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
PubChem CID54573356
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)C(=O)O
InChIInChI=1S/C20H32O3/c1-16(2)8-5-9-17(3)10-6-12-19(20(22)23)13-7-11-18(4)14-15-21/h8,10,13-14,21H,5-7,9,11-12,15H2,1-4H3,(H,22,23)
InChIKeyZYWHCDRAABRVKM-UHFFFAOYSA-N
XLogP5.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
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-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The IUPAC name of 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid (CID 54573356) is 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid.
What is the SMILES notation for 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The canonical SMILES for 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid is CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)C(=O)O.
What is the InChIKey of 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
The InChIKey is ZYWHCDRAABRVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)8-5-9-17(3)10-6-12-19(20(22)23)13-7-11-18(4)14-15-21/h8,10,13-14,21H,5-7,9,11-12,15H2,1-4H3,(H,22,23).
What are the key properties of 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid?
2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid is sourced from PubChem (CID 54573356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).