6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H16O2 — CID 10397190

IUPAC6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCC1CCC(=O)C2OC12C
InChIInChI=1S/C10H16O2/c1-3-4-7-5-6-8(11)9-10(7,2)12-9/h7,9H,3-6H2,1-2H3
InChIKeyFNDZCDLLIWZSNN-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.92
Rot. Bonds2

About 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one

6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 10397190) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID10397190
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCC1CCC(=O)C2OC12C
InChIInChI=1S/C10H16O2/c1-3-4-7-5-6-8(11)9-10(7,2)12-9/h7,9H,3-6H2,1-2H3
InChIKeyFNDZCDLLIWZSNN-UHFFFAOYSA-N
XLogP1.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.92
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-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 10397190) is 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one is CCCC1CCC(=O)C2OC12C.
What is the InChIKey of 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is FNDZCDLLIWZSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-7-5-6-8(11)9-10(7,2)12-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one?
6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10397190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).