(6S)-6-acetyl-3-methylcyclohex-2-en-1-one

C9H12O2 — CID 92840169

IUPAC(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
SMILESCC(=O)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyCRHGSBGMOSDOKP-QMMMGPOBSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds1

About (6S)-6-acetyl-3-methylcyclohex-2-en-1-one

(6S)-6-acetyl-3-methylcyclohex-2-en-1-one (PubChem CID 92840169) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (6S)-6-acetyl-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
PubChem CID92840169
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
SMILESCC(=O)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyCRHGSBGMOSDOKP-QMMMGPOBSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(3-hydroxyprop-1-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 10931798
6-acetyl-3-(2-methylphenyl)cyclohex-2-en-1-one
CID 59072852
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
CID 765561
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
2-acetylcyclododecan-1-one
CID 4255606
(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one
CID 162892250
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
2,2,4-triacetylcyclohexane-1,3-dione
CID 90110111
(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
CID 45273078
3-methyl-6-phenoxycyclohex-2-en-1-one
CID 139765945

Frequently Asked Questions

What is the IUPAC name of (6S)-6-acetyl-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-acetyl-3-methylcyclohex-2-en-1-one (CID 92840169) is (6S)-6-acetyl-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-acetyl-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-acetyl-3-methylcyclohex-2-en-1-one is CC(=O)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of (6S)-6-acetyl-3-methylcyclohex-2-en-1-one?
The InChIKey is CRHGSBGMOSDOKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,8H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of (6S)-6-acetyl-3-methylcyclohex-2-en-1-one?
(6S)-6-acetyl-3-methylcyclohex-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-acetyl-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 92840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).