1-(oxan-3-yl)butan-2-one

C9H16O2 — CID 103847209

IUPAC1-(oxan-3-yl)butan-2-one
SMILESCCC(=O)CC1CCCOC1
InChIInChI=1S/C9H16O2/c1-2-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3
InChIKeyQGJHAXLLTAFZRH-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds3

About 1-(oxan-3-yl)butan-2-one

1-(oxan-3-yl)butan-2-one (PubChem CID 103847209) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-(oxan-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(oxan-3-yl)butan-2-one
PubChem CID103847209
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-(oxan-3-yl)butan-2-one
SMILESCCC(=O)CC1CCCOC1
InChIInChI=1S/C9H16O2/c1-2-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3
InChIKeyQGJHAXLLTAFZRH-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(oxan-3-yl)butan-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

1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
CID 103986258
1-cyclopentyl-2-(oxan-3-yl)ethanone
CID 107135385
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837484
N-ethyl-2-(oxan-3-yl)ethanamine
CID 64866831
5-methyl-1-(oxolan-3-yl)hexan-2-one
CID 103986168
1-morpholin-4-yl-2-(oxan-3-yl)ethanone
CID 110849361
1-(2-ethylpiperidin-1-yl)-2-(oxan-3-yl)ethanone
CID 110855934
N-[(2R,6S)-2,6-dimethylcyclohexyl]-2-[(3R)-oxan-3-yl]acetamide
CID 129429474
N-[(2R,6R)-2,6-dimethylcyclohexyl]-2-[(3R)-oxan-3-yl]acetamide
CID 129429475
S-(oxan-3-ylmethyl) ethanethioate
CID 131173361

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)butan-2-one?
The IUPAC name of 1-(oxan-3-yl)butan-2-one (CID 103847209) is 1-(oxan-3-yl)butan-2-one.
What is the SMILES notation for 1-(oxan-3-yl)butan-2-one?
The canonical SMILES for 1-(oxan-3-yl)butan-2-one is CCC(=O)CC1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)butan-2-one?
The InChIKey is QGJHAXLLTAFZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3.
What are the key properties of 1-(oxan-3-yl)butan-2-one?
1-(oxan-3-yl)butan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)butan-2-one is sourced from PubChem (CID 103847209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).