4-(4-acetylcyclohexyl)butan-2-one

C12H20O2 — CID 58356027

IUPAC4-(4-acetylcyclohexyl)butan-2-one
SMILESCC(=O)CCC1CCC(C(C)=O)CC1
InChIInChI=1S/C12H20O2/c1-9(13)3-4-11-5-7-12(8-6-11)10(2)14/h11-12H,3-8H2,1-2H3
InChIKeyTUOBYPAIMJNHPD-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds4

About 4-(4-acetylcyclohexyl)butan-2-one

4-(4-acetylcyclohexyl)butan-2-one (PubChem CID 58356027) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(4-acetylcyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(4-acetylcyclohexyl)butan-2-one
PubChem CID58356027
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(4-acetylcyclohexyl)butan-2-one
SMILESCC(=O)CCC1CCC(C(C)=O)CC1
InChIInChI=1S/C12H20O2/c1-9(13)3-4-11-5-7-12(8-6-11)10(2)14/h11-12H,3-8H2,1-2H3
InChIKeyTUOBYPAIMJNHPD-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-pentylcyclohexyl)ethanone
CID 13278013
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
CID 157460111
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
N-[(4-acetylcyclohexyl)methyl]-N-methylacetamide
CID 143959726
5-cyclopentylpentan-2-one
CID 18433881
1-[4-[2-[2-(chloromethoxy)ethoxymethoxy]ethyl]cyclohexyl]ethanone
CID 140903986
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
4-(3,4,5-trimethylcyclohexyl)butan-2-one
CID 123855820
4-(3,3-difluorocyclobutyl)butan-2-one
CID 130963893
N-[(4-acetylcyclohexyl)methyl]-N-propanoylpropanamide;ethane
CID 176553120

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylcyclohexyl)butan-2-one?
The IUPAC name of 4-(4-acetylcyclohexyl)butan-2-one (CID 58356027) is 4-(4-acetylcyclohexyl)butan-2-one.
What is the SMILES notation for 4-(4-acetylcyclohexyl)butan-2-one?
The canonical SMILES for 4-(4-acetylcyclohexyl)butan-2-one is CC(=O)CCC1CCC(C(C)=O)CC1.
What is the InChIKey of 4-(4-acetylcyclohexyl)butan-2-one?
The InChIKey is TUOBYPAIMJNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)3-4-11-5-7-12(8-6-11)10(2)14/h11-12H,3-8H2,1-2H3.
What are the key properties of 4-(4-acetylcyclohexyl)butan-2-one?
4-(4-acetylcyclohexyl)butan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylcyclohexyl)butan-2-one is sourced from PubChem (CID 58356027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).