3-methyl-1-(oxolan-2-yl)butan-1-one

C9H16O2 — CID 23514782

IUPAC3-methyl-1-(oxolan-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCCO1
InChIInChI=1S/C9H16O2/c1-7(2)6-8(10)9-4-3-5-11-9/h7,9H,3-6H2,1-2H3
InChIKeyQWXZWCISODGLKN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-1-(oxolan-2-yl)butan-1-one

3-methyl-1-(oxolan-2-yl)butan-1-one (PubChem CID 23514782) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(oxolan-2-yl)butan-1-one
PubChem CID23514782
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methyl-1-(oxolan-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCCO1
InChIInChI=1S/C9H16O2/c1-7(2)6-8(10)9-4-3-5-11-9/h7,9H,3-6H2,1-2H3
InChIKeyQWXZWCISODGLKN-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

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Related Compounds

3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
CID 10953524
5-methyl-1-(oxan-2-yl)hexan-1-one
CID 115795492
(6R)-6-(3-methylbutanoyl)oxan-2-one
CID 157301081
3-oxo-3-(oxolan-2-yl)propanal
CID 130577622
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
CID 159609797
3-methylbutanoic acid;2-methyloxolane
CID 130176463
4-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855940
2-(1-methylcyclobutyl)-1-(oxolan-2-yl)ethanone
CID 130601230
N-(6-methylheptan-2-yl)oxolane-2-carboxamide
CID 3653544
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
N-(2-hydroxypropyl)-N-methyloxolane-2-carboxamide
CID 62335321
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(oxolan-2-yl)butan-1-one (CID 23514782) is 3-methyl-1-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(oxolan-2-yl)butan-1-one is CC(C)CC(=O)C1CCCO1.
What is the InChIKey of 3-methyl-1-(oxolan-2-yl)butan-1-one?
The InChIKey is QWXZWCISODGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)6-8(10)9-4-3-5-11-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-(oxolan-2-yl)butan-1-one?
3-methyl-1-(oxolan-2-yl)butan-1-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 3-methyl-1-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 23514782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).