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

C9H16O2 — CID 60798391

IUPAC3-methyl-1-(oxolan-2-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCCO1
InChIInChI=1S/C9H16O2/c1-7(2)9(10)6-8-4-3-5-11-8/h7-8H,3-6H2,1-2H3
InChIKeyYCMDQIOSDZRHLZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds3

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

3-methyl-1-(oxolan-2-yl)butan-2-one (PubChem CID 60798391) 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-2-one.

Molecular Properties

Compound Name3-methyl-1-(oxolan-2-yl)butan-2-one
PubChem CID60798391
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methyl-1-(oxolan-2-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCCO1
InChIInChI=1S/C9H16O2/c1-7(2)9(10)6-8-4-3-5-11-8/h7-8H,3-6H2,1-2H3
InChIKeyYCMDQIOSDZRHLZ-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(oxolan-2-yl)butan-2-one (CID 60798391) is 3-methyl-1-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(oxolan-2-yl)butan-2-one is CC(C)C(=O)CC1CCCO1.
What is the InChIKey of 3-methyl-1-(oxolan-2-yl)butan-2-one?
The InChIKey is YCMDQIOSDZRHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(10)6-8-4-3-5-11-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-(oxolan-2-yl)butan-2-one?
3-methyl-1-(oxolan-2-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 3-methyl-1-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 60798391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).