(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one

C10H16O2 — CID 130738322

IUPAC(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=C(C(C)(C)O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3/t7-/m0/s1
InChIKeySNBPZAIQWQXUCR-ZETCQYMHSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one

(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one (PubChem CID 130738322) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
PubChem CID130738322
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=C(C(C)(C)O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3/t7-/m0/s1
InChIKeySNBPZAIQWQXUCR-ZETCQYMHSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-2-(2-hydroxypropan-2-yl)-5-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 (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one (CID 130738322) is (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one is C[C@H]1CC=C(C(C)(C)O)C(=O)C1.
What is the InChIKey of (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The InChIKey is SNBPZAIQWQXUCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3/t7-/m0/s1.
What are the key properties of (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
(5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 130738322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).