1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone

C10H16O — CID 76962993

IUPAC1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@]1(C)CC=C(C)CC1
InChIInChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3/t10-/m1/s1
InChIKeyBIUSXTISNNLMOR-SNVBAGLBSA-N
MW152.24 g/mol
LogP2.71
Rot. Bonds1

About 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone

1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 76962993) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID76962993
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@]1(C)CC=C(C)CC1
InChIInChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3/t10-/m1/s1
InChIKeyBIUSXTISNNLMOR-SNVBAGLBSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone (CID 76962993) is 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@]1(C)CC=C(C)CC1.
What is the InChIKey of 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is BIUSXTISNNLMOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone?
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 152.24 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 76962993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).