5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one

C10H18O2 — CID 45096467

IUPAC5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(CO)CC1=O
InChIInChI=1S/C10H18O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-9,11H,3-6H2,1-2H3
InChIKeyRBXRHMLPBUCXEL-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.62
Rot. Bonds2

About 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one

5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one (PubChem CID 45096467) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one
PubChem CID45096467
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(CO)CC1=O
InChIInChI=1S/C10H18O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-9,11H,3-6H2,1-2H3
InChIKeyRBXRHMLPBUCXEL-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-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 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one (CID 45096467) is 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(CO)CC1=O.
What is the InChIKey of 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one?
The InChIKey is RBXRHMLPBUCXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one?
5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 45096467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).