12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid

C25H38O3 — CID 72668131

About 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid

12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid (PubChem CID 72668131) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid
• PubChem CID: 72668131
• Molecular Formula: C25H38O3
• Molecular Weight: 386.58 g/mol
• Exact Mass: 386.28
• IUPAC Name: 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid
• SMILES: CC(C)=CCCC1(C(=O)O)C2CC=C(C)CCC=C(C)CCC1C(CO)=CC2
• InChI: InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,12,22-23,26H,5-6,8,11,13-17H2,1-4H3,(H,27,28)
• InChIKey: VTVOECPLLGAWIX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid?

The IUPAC name of 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid (CID 72668131) is 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid.

What is the SMILES notation for 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid?

The canonical SMILES for 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid is CC(C)=CCCC1(C(=O)O)C2CC=C(C)CCC=C(C)CCC1C(CO)=CC2.

What is the InChIKey of 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid?

The InChIKey is VTVOECPLLGAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,12,22-23,26H,5-6,8,11,13-17H2,1-4H3,(H,27,28).

What are the key properties of 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid?

12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid has a molecular weight of 386.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid is sourced from PubChem (CID 72668131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).