3-pentan-2-ylcycloheptan-1-one

C12H22O — CID 107888123

IUPAC3-pentan-2-ylcycloheptan-1-one
SMILESCCCC(C)C1CCCCC(=O)C1
InChIInChI=1S/C12H22O/c1-3-6-10(2)11-7-4-5-8-12(13)9-11/h10-11H,3-9H2,1-2H3
InChIKeyNQSVANUNOYTFKF-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds3

About 3-pentan-2-ylcycloheptan-1-one

3-pentan-2-ylcycloheptan-1-one (PubChem CID 107888123) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-pentan-2-ylcycloheptan-1-one.

Molecular Properties

Compound Name3-pentan-2-ylcycloheptan-1-one
PubChem CID107888123
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-pentan-2-ylcycloheptan-1-one
SMILESCCCC(C)C1CCCCC(=O)C1
InChIInChI=1S/C12H22O/c1-3-6-10(2)11-7-4-5-8-12(13)9-11/h10-11H,3-9H2,1-2H3
InChIKeyNQSVANUNOYTFKF-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

butane;pentan-2-ylcyclohexane
CID 143682251
ethane;pentan-2-ylcyclohexane
CID 143225886
(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
CID 101374572
(2R)-2-[(2R)-heptan-2-yl]cyclohexan-1-one
CID 134922520
(3S)-3-(5-methylhexyl)cycloheptan-1-one
CID 59072771
(2R)-2-[(2R)-heptan-2-yl]cycloheptan-1-one
CID 134987764
3-(propan-2-yloxymethyl)cycloheptan-1-one
CID 79568765
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
3-ethylcyclononan-1-one
CID 70178778
3-pentan-2-ylazepane
CID 107889859
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
N-methyl-3-pentan-2-ylcyclohexan-1-amine
CID 107888158

Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-ylcycloheptan-1-one?
The IUPAC name of 3-pentan-2-ylcycloheptan-1-one (CID 107888123) is 3-pentan-2-ylcycloheptan-1-one.
What is the SMILES notation for 3-pentan-2-ylcycloheptan-1-one?
The canonical SMILES for 3-pentan-2-ylcycloheptan-1-one is CCCC(C)C1CCCCC(=O)C1.
What is the InChIKey of 3-pentan-2-ylcycloheptan-1-one?
The InChIKey is NQSVANUNOYTFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-6-10(2)11-7-4-5-8-12(13)9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-pentan-2-ylcycloheptan-1-one?
3-pentan-2-ylcycloheptan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-ylcycloheptan-1-one is sourced from PubChem (CID 107888123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).