5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid

C15H24O4 — CID 163124069

IUPAC5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1C(C)(C)CCCC1(O)CO)=CC(=O)O
InChIInChI=1S/C15H24O4/c1-11(9-13(17)18)5-6-12-14(2,3)7-4-8-15(12,19)10-16/h5-6,9,12,16,19H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyCPCPGWKAUSNIIR-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.12
Rot. Bonds4

About 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid

5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 163124069) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
PubChem CID163124069
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1C(C)(C)CCCC1(O)CO)=CC(=O)O
InChIInChI=1S/C15H24O4/c1-11(9-13(17)18)5-6-12-14(2,3)7-4-8-15(12,19)10-16/h5-6,9,12,16,19H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyCPCPGWKAUSNIIR-UHFFFAOYSA-N
XLogP2.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid (CID 163124069) is 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid is CC(C=CC1C(C)(C)CCCC1(O)CO)=CC(=O)O.
What is the InChIKey of 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is CPCPGWKAUSNIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(9-13(17)18)5-6-12-14(2,3)7-4-8-15(12,19)10-16/h5-6,9,12,16,19H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 163124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).