2,2-dibutyl-3-ethenyl-3-methyloxirane

C13H24O — CID 12508174

IUPAC2,2-dibutyl-3-ethenyl-3-methyloxirane
SMILESC=CC1(C)OC1(CCCC)CCCC
InChIInChI=1S/C13H24O/c1-5-8-10-13(11-9-6-2)12(4,7-3)14-13/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyRVRAGYKMAOSQIK-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.08
Rot. Bonds7

About 2,2-dibutyl-3-ethenyl-3-methyloxirane

2,2-dibutyl-3-ethenyl-3-methyloxirane (PubChem CID 12508174) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2,2-dibutyl-3-ethenyl-3-methyloxirane.

Molecular Properties

Compound Name2,2-dibutyl-3-ethenyl-3-methyloxirane
PubChem CID12508174
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2,2-dibutyl-3-ethenyl-3-methyloxirane
SMILESC=CC1(C)OC1(CCCC)CCCC
InChIInChI=1S/C13H24O/c1-5-8-10-13(11-9-6-2)12(4,7-3)14-13/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyRVRAGYKMAOSQIK-UHFFFAOYSA-N
XLogP4.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dibutyl-3-ethenyl-3-methyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-3-ethenyl-3-methyloxirane?
The IUPAC name of 2,2-dibutyl-3-ethenyl-3-methyloxirane (CID 12508174) is 2,2-dibutyl-3-ethenyl-3-methyloxirane.
What is the SMILES notation for 2,2-dibutyl-3-ethenyl-3-methyloxirane?
The canonical SMILES for 2,2-dibutyl-3-ethenyl-3-methyloxirane is C=CC1(C)OC1(CCCC)CCCC.
What is the InChIKey of 2,2-dibutyl-3-ethenyl-3-methyloxirane?
The InChIKey is RVRAGYKMAOSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-5-8-10-13(11-9-6-2)12(4,7-3)14-13/h7H,3,5-6,8-11H2,1-2,4H3.
What are the key properties of 2,2-dibutyl-3-ethenyl-3-methyloxirane?
2,2-dibutyl-3-ethenyl-3-methyloxirane has a molecular weight of 196.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-3-ethenyl-3-methyloxirane is sourced from PubChem (CID 12508174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).