2-(3-oxobutyl)cyclohexan-1-one

C10H16O2 — CID 539006

IUPAC2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1CCCCC1=O
InChIInChI=1S/C10H16O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3
InChIKeyVIJSJXMROSVIQS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds3

About 2-(3-oxobutyl)cyclohexan-1-one

2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 539006) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-oxobutyl)cyclohexan-1-one
PubChem CID539006
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1CCCCC1=O
InChIInChI=1S/C10H16O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3
InChIKeyVIJSJXMROSVIQS-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 2-(3-oxobutyl)cyclohexan-1-one (CID 539006) is 2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1CCCCC1=O.
What is the InChIKey of 2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is VIJSJXMROSVIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3.
What are the key properties of 2-(3-oxobutyl)cyclohexan-1-one?
2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 539006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).