6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one

C18H32O2 — CID 70805862

IUPAC6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one
SMILESCCCCC1CCC(C(C)C2CCC(C)CC2)C(=O)O1
InChIInChI=1S/C18H32O2/c1-4-5-6-16-11-12-17(18(19)20-16)14(3)15-9-7-13(2)8-10-15/h13-17H,4-12H2,1-3H3
InChIKeyVDSLQHYKOVOKNN-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.96
Rot. Bonds5

About 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one

6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one (PubChem CID 70805862) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one.

Molecular Properties

Compound Name6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one
PubChem CID70805862
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one
SMILESCCCCC1CCC(C(C)C2CCC(C)CC2)C(=O)O1
InChIInChI=1S/C18H32O2/c1-4-5-6-16-11-12-17(18(19)20-16)14(3)15-9-7-13(2)8-10-15/h13-17H,4-12H2,1-3H3
InChIKeyVDSLQHYKOVOKNN-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-propan-2-yl-6-propyloxan-2-one
CID 121443902
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740
4-butyl-1,3-dioxolan-2-one
CID 162009451
(5R)-5-butyloxolan-2-one
CID 7057971
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895
2-butyl-4-methyloxolane
CID 15370435
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
3-chloro-5-octyloxolan-2-one
CID 3017732
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one?
The IUPAC name of 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one (CID 70805862) is 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one.
What is the SMILES notation for 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one?
The canonical SMILES for 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one is CCCCC1CCC(C(C)C2CCC(C)CC2)C(=O)O1.
What is the InChIKey of 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one?
The InChIKey is VDSLQHYKOVOKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-5-6-16-11-12-17(18(19)20-16)14(3)15-9-7-13(2)8-10-15/h13-17H,4-12H2,1-3H3.
What are the key properties of 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one?
6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one has a molecular weight of 280.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one is sourced from PubChem (CID 70805862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).