9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C14H18O2 — CID 135011505

IUPAC9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=CC2C(=O)C(CO)C1(C)C1CC=CC21
InChIInChI=1S/C14H18O2/c1-8-6-10-9-4-3-5-11(9)14(8,2)12(7-15)13(10)16/h3-4,6,9-12,15H,5,7H2,1-2H3
InChIKeyQYVFLTPUZZVYOO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.95
Rot. Bonds1

About 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 135011505) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID135011505
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=CC2C(=O)C(CO)C1(C)C1CC=CC21
InChIInChI=1S/C14H18O2/c1-8-6-10-9-4-3-5-11(9)14(8,2)12(7-15)13(10)16/h3-4,6,9-12,15H,5,7H2,1-2H3
InChIKeyQYVFLTPUZZVYOO-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 135011505) is 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CC1=CC2C(=O)C(CO)C1(C)C1CC=CC21.
What is the InChIKey of 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is QYVFLTPUZZVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-6-10-9-4-3-5-11(9)14(8,2)12(7-15)13(10)16/h3-4,6,9-12,15H,5,7H2,1-2H3.
What are the key properties of 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 218.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 135011505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).