(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one

C10H16O2 — CID 10535111

IUPAC(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCC1=CC[C@@H](C(=O)[C@H](C)O)CC1
InChIInChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyLQWVQXNJAHHSLD-DTWKUNHWSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one

(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one (PubChem CID 10535111) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
PubChem CID10535111
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCC1=CC[C@@H](C(=O)[C@H](C)O)CC1
InChIInChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyLQWVQXNJAHHSLD-DTWKUNHWSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one with MolForge

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Related Compounds

9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182
5-Hydroxy-7,11-dimethyldodec-10-en-3-one
CID 111441
3-epi-Perforenone A
CID 639667
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 638988
Cheimonophyllon D
CID 10083465
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11218401
6-(7-Hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-one
CID 10988344
(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 23425283
(3S,4S,4aS)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 101239017
Cheimonophyllon C
CID 101672739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one (CID 10535111) is (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one is CC1=CC[C@@H](C(=O)[C@H](C)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The InChIKey is LQWVQXNJAHHSLD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 10535111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).