(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one

C11H18O2 — CID 134993534

IUPAC(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)[C@H](O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C11H18O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-4,8-10,12H,5-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyRJTHHQIYGILBRE-ZJUUUORDSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds3

About (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one

(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one (PubChem CID 134993534) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
PubChem CID134993534
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)[C@H](O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C11H18O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-4,8-10,12H,5-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyRJTHHQIYGILBRE-ZJUUUORDSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-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

Related Compounds

1-[(3Z)-cyclooct-3-en-1-yl]-2-methylpropan-1-one
CID 66957573
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
2-(cyclohex-3-ene-1-carbonylamino)-3-hydroxybutanoic acid
CID 24699400
methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 95774290
(3E,7Z)-cyclodeca-3,7-diene-1-carboxylic acid
CID 177407584
2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467873
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
N-(trideuteriomethyl)cyclohex-3-ene-1-carboxamide
CID 156676783
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
cadmium(2+);bis(cyclohex-3-ene-1-carboxylate)
CID 22604823
N-(1-propan-2-ylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 42891784
(1R)-N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 25474228

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one (CID 134993534) is (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one is CC(C)[C@H](O)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The InChIKey is RJTHHQIYGILBRE-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-4,8-10,12H,5-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 134993534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).