2-ethenyl-3-octyloxirane

C12H22O — CID 11332855

IUPAC2-ethenyl-3-octyloxirane
SMILESC=CC1OC1CCCCCCCC
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyAYJGCLSPYHBBDH-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds8

About 2-ethenyl-3-octyloxirane

2-ethenyl-3-octyloxirane (PubChem CID 11332855) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-ethenyl-3-octyloxirane.

Molecular Properties

Compound Name2-ethenyl-3-octyloxirane
PubChem CID11332855
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-ethenyl-3-octyloxirane
SMILESC=CC1OC1CCCCCCCC
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyAYJGCLSPYHBBDH-UHFFFAOYSA-N
XLogP3.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-octyloxirane?
The IUPAC name of 2-ethenyl-3-octyloxirane (CID 11332855) is 2-ethenyl-3-octyloxirane.
What is the SMILES notation for 2-ethenyl-3-octyloxirane?
The canonical SMILES for 2-ethenyl-3-octyloxirane is C=CC1OC1CCCCCCCC.
What is the InChIKey of 2-ethenyl-3-octyloxirane?
The InChIKey is AYJGCLSPYHBBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 2-ethenyl-3-octyloxirane?
2-ethenyl-3-octyloxirane has a molecular weight of 182.31 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-octyloxirane is sourced from PubChem (CID 11332855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).