(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one

C8H12O2 — CID 15250270

IUPAC(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one
SMILESC[C@@]1(CO)C=CC(=O)CC1
InChIInChI=1S/C8H12O2/c1-8(6-9)4-2-7(10)3-5-8/h2,4,9H,3,5-6H2,1H3/t8-/m1/s1
InChIKeyMDZHAUYWLJDPTH-MRVPVSSYSA-N
MW140.18 g/mol
LogP0.90
Rot. Bonds1

About (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one

(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one (PubChem CID 15250270) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one
PubChem CID15250270
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one
SMILESC[C@@]1(CO)C=CC(=O)CC1
InChIInChI=1S/C8H12O2/c1-8(6-9)4-2-7(10)3-5-8/h2,4,9H,3,5-6H2,1H3/t8-/m1/s1
InChIKeyMDZHAUYWLJDPTH-MRVPVSSYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-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 (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one (CID 15250270) is (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one is C[C@@]1(CO)C=CC(=O)CC1.
What is the InChIKey of (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one?
The InChIKey is MDZHAUYWLJDPTH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(6-9)4-2-7(10)3-5-8/h2,4,9H,3,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one?
(4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 15250270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).