2-acetylcyclohexan-1-one

C8H12O2 — CID 13400

IUPAC2-acetylcyclohexan-1-one
SMILESCC(=O)C1CCCCC1=O
InChIInChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
InChIKeyOEKATORRSPXJHE-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds1

About 2-acetylcyclohexan-1-one

2-acetylcyclohexan-1-one (PubChem CID 13400) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-acetylcyclohexan-1-one.

Molecular Properties

Compound Name2-acetylcyclohexan-1-one
PubChem CID13400
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-acetylcyclohexan-1-one
SMILESCC(=O)C1CCCCC1=O
InChIInChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
InChIKeyOEKATORRSPXJHE-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
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

2-Methylcyclohexanone
CID 11419
3-Methylcyclohexanone
CID 11567
4-Methylcyclohexanone
CID 11525
2-sec-Butyl cyclohexanone
CID 61771
3-Methyl-2,4-nonanedione
CID 529481
1-Methyl-2,3-cyclohexadione
CID 3321360
4-Propylcyclohexanone
CID 142482
5-Methyl-2-octanone
CID 42802
Cyclohexyl methyl ketone
CID 13207
2-Methyl-1,3-cyclohexanedione
CID 70945
2,6-Dimethylcyclohexanone
CID 17780
2-Ethylcyclohexanone
CID 20474

Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclohexan-1-one?
The IUPAC name of 2-acetylcyclohexan-1-one (CID 13400) is 2-acetylcyclohexan-1-one.
What is the SMILES notation for 2-acetylcyclohexan-1-one?
The canonical SMILES for 2-acetylcyclohexan-1-one is CC(=O)C1CCCCC1=O.
What is the InChIKey of 2-acetylcyclohexan-1-one?
The InChIKey is OEKATORRSPXJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3.
What are the key properties of 2-acetylcyclohexan-1-one?
2-acetylcyclohexan-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylcyclohexan-1-one is sourced from PubChem (CID 13400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).