2-ethenyl-3-non-1-en-3,5,7-triynyloxirane

C13H10O — CID 71360874

IUPAC2-ethenyl-3-non-1-en-3,5,7-triynyloxirane
SMILESC=CC1OC1C=CC#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3
InChIKeyZJMXHGIVVFPAJY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds2

About 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane

2-ethenyl-3-non-1-en-3,5,7-triynyloxirane (PubChem CID 71360874) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane.

Molecular Properties

Compound Name2-ethenyl-3-non-1-en-3,5,7-triynyloxirane
PubChem CID71360874
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name2-ethenyl-3-non-1-en-3,5,7-triynyloxirane
SMILESC=CC1OC1C=CC#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3
InChIKeyZJMXHGIVVFPAJY-UHFFFAOYSA-N
XLogP1.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane?
The IUPAC name of 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane (CID 71360874) is 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane.
What is the SMILES notation for 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane?
The canonical SMILES for 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane is C=CC1OC1C=CC#CC#CC#CC.
What is the InChIKey of 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane?
The InChIKey is ZJMXHGIVVFPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3.
What are the key properties of 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane?
2-ethenyl-3-non-1-en-3,5,7-triynyloxirane has a molecular weight of 182.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-non-1-en-3,5,7-triynyloxirane is sourced from PubChem (CID 71360874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).