3-(2-methylpropyl)oxan-4-one

C9H16O2 — CID 83479899

IUPAC3-(2-methylpropyl)oxan-4-one
SMILESCC(C)CC1COCCC1=O
InChIInChI=1S/C9H16O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyHKJSPEXJVDNONX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-methylpropyl)oxan-4-one

3-(2-methylpropyl)oxan-4-one (PubChem CID 83479899) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-(2-methylpropyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)oxan-4-one
PubChem CID83479899
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-(2-methylpropyl)oxan-4-one
SMILESCC(C)CC1COCCC1=O
InChIInChI=1S/C9H16O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyHKJSPEXJVDNONX-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)oxan-4-one?
The IUPAC name of 3-(2-methylpropyl)oxan-4-one (CID 83479899) is 3-(2-methylpropyl)oxan-4-one.
What is the SMILES notation for 3-(2-methylpropyl)oxan-4-one?
The canonical SMILES for 3-(2-methylpropyl)oxan-4-one is CC(C)CC1COCCC1=O.
What is the InChIKey of 3-(2-methylpropyl)oxan-4-one?
The InChIKey is HKJSPEXJVDNONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)oxan-4-one?
3-(2-methylpropyl)oxan-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)oxan-4-one is sourced from PubChem (CID 83479899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).