4-butyl-6-oxabicyclo[3.1.0]hexan-2-one

C9H14O2 — CID 13414983

IUPAC4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1CC(=O)C2OC12
InChIInChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3
InChIKeyKLXNWLTZGLFAFC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds3

About 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one

4-butyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 13414983) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID13414983
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1CC(=O)C2OC12
InChIInChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3
InChIKeyKLXNWLTZGLFAFC-UHFFFAOYSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 13414983) is 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one is CCCCC1CC(=O)C2OC12.
What is the InChIKey of 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KLXNWLTZGLFAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3.
What are the key properties of 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
4-butyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 13414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).