6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C12H20O2 — CID 135065825

IUPAC6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC12CCC(C)(C)C(=O)C1O2
InChIInChI=1S/C12H20O2/c1-4-5-6-12-8-7-11(2,3)9(13)10(12)14-12/h10H,4-8H2,1-3H3
InChIKeyTUWBDQICBQDFKH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.70
Rot. Bonds3

About 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 135065825) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID135065825
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC12CCC(C)(C)C(=O)C1O2
InChIInChI=1S/C12H20O2/c1-4-5-6-12-8-7-11(2,3)9(13)10(12)14-12/h10H,4-8H2,1-3H3
InChIKeyTUWBDQICBQDFKH-UHFFFAOYSA-N
XLogP2.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.70
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 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 135065825) is 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CCCCC12CCC(C)(C)C(=O)C1O2.
What is the InChIKey of 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is TUWBDQICBQDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-12-8-7-11(2,3)9(13)10(12)14-12/h10H,4-8H2,1-3H3.
What are the key properties of 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 135065825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).