6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one

C11H18O2 — CID 86165493

IUPAC6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)CCC12CCCC(=O)C1O2
InChIInChI=1S/C11H18O2/c1-8(2)5-7-11-6-3-4-9(12)10(11)13-11/h8,10H,3-7H2,1-2H3
InChIKeyUYNZTANVBYRSPR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.31
Rot. Bonds3

About 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one

6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 86165493) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID86165493
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)CCC12CCCC(=O)C1O2
InChIInChI=1S/C11H18O2/c1-8(2)5-7-11-6-3-4-9(12)10(11)13-11/h8,10H,3-7H2,1-2H3
InChIKeyUYNZTANVBYRSPR-UHFFFAOYSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.31
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-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 86165493) is 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)CCC12CCCC(=O)C1O2.
What is the InChIKey of 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is UYNZTANVBYRSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)5-7-11-6-3-4-9(12)10(11)13-11/h8,10H,3-7H2,1-2H3.
What are the key properties of 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one?
6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 86165493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).