1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one

C13H22O2 — CID 138498595

IUPAC1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
SMILESCC(=O)C1CCCC(C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22O2/c1-9(14)10-6-5-7-11(8-10)12(15)13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyVVTNBJIWRWHCKE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds2

About 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one

1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one (PubChem CID 138498595) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
PubChem CID138498595
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
SMILESCC(=O)C1CCCC(C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22O2/c1-9(14)10-6-5-7-11(8-10)12(15)13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyVVTNBJIWRWHCKE-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3-propanoylcyclohexyl)propan-1-one
CID 166711162
3-acetylcyclohexane-1-carbonyl iodide
CID 146549703
2,2-dimethyl-1-(3-nitrosocyclohexyl)propan-1-one
CID 163399683
1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one
CID 176833501
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
1-(3-iodocyclohexyl)ethanone
CID 12564078
2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one
CID 139428026
1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
3-acetylcyclohexane-1-carbonitrile
CID 118513837
1-[(1S,3R)-3-fluorocyclopentyl]-2,2-dimethylpropan-1-one
CID 161235938
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
N-(3-acetylcyclohexyl)-2-oxopropanamide
CID 22083263

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one (CID 138498595) is 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one is CC(=O)C1CCCC(C(=O)C(C)(C)C)C1.
What is the InChIKey of 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one?
The InChIKey is VVTNBJIWRWHCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)10-6-5-7-11(8-10)12(15)13(2,3)4/h10-11H,5-8H2,1-4H3.
What are the key properties of 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one?
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 138498595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).