1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone

C12H18O2 — CID 59435106

IUPAC1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1C(C)C=CC(C)C1C(C)=O
InChIInChI=1S/C12H18O2/c1-7-5-6-8(2)12(10(4)14)11(7)9(3)13/h5-8,11-12H,1-4H3
InChIKeyHTJFJSFLGSXKRJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.24
Rot. Bonds2

About 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone

1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone (PubChem CID 59435106) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
PubChem CID59435106
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1C(C)C=CC(C)C1C(C)=O
InChIInChI=1S/C12H18O2/c1-7-5-6-8(2)12(10(4)14)11(7)9(3)13/h5-8,11-12H,1-4H3
InChIKeyHTJFJSFLGSXKRJ-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 11564707
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 89078018
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524
1-[(2R,5S)-2,3,4,5-tetramethylcyclopent-3-en-1-yl]ethanone
CID 59930804
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
3,6-dimethylcyclohex-4-ene-1,2-diol
CID 57145971
(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 10965406

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone?
The IUPAC name of 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone (CID 59435106) is 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone.
What is the SMILES notation for 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone?
The canonical SMILES for 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone is CC(=O)C1C(C)C=CC(C)C1C(C)=O.
What is the InChIKey of 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone?
The InChIKey is HTJFJSFLGSXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-6-8(2)12(10(4)14)11(7)9(3)13/h5-8,11-12H,1-4H3.
What are the key properties of 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone?
1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone is sourced from PubChem (CID 59435106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).