3-(3-oxobutyl)oxan-2-one

C9H14O3 — CID 11788527

IUPAC3-(3-oxobutyl)oxan-2-one
SMILESCC(=O)CCC1CCCOC1=O
InChIInChI=1S/C9H14O3/c1-7(10)4-5-8-3-2-6-12-9(8)11/h8H,2-6H2,1H3
InChIKeyVHPBAOGHYKPSMJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds3

About 3-(3-oxobutyl)oxan-2-one

3-(3-oxobutyl)oxan-2-one (PubChem CID 11788527) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(3-oxobutyl)oxan-2-one.

Molecular Properties

Compound Name3-(3-oxobutyl)oxan-2-one
PubChem CID11788527
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(3-oxobutyl)oxan-2-one
SMILESCC(=O)CCC1CCCOC1=O
InChIInChI=1S/C9H14O3/c1-7(10)4-5-8-3-2-6-12-9(8)11/h8H,2-6H2,1H3
InChIKeyVHPBAOGHYKPSMJ-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)oxan-2-one?
The IUPAC name of 3-(3-oxobutyl)oxan-2-one (CID 11788527) is 3-(3-oxobutyl)oxan-2-one.
What is the SMILES notation for 3-(3-oxobutyl)oxan-2-one?
The canonical SMILES for 3-(3-oxobutyl)oxan-2-one is CC(=O)CCC1CCCOC1=O.
What is the InChIKey of 3-(3-oxobutyl)oxan-2-one?
The InChIKey is VHPBAOGHYKPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)4-5-8-3-2-6-12-9(8)11/h8H,2-6H2,1H3.
What are the key properties of 3-(3-oxobutyl)oxan-2-one?
3-(3-oxobutyl)oxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)oxan-2-one is sourced from PubChem (CID 11788527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).