2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane

C13H10O2 — CID 162850722

IUPAC2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane
SMILESC=CC1OC1C1OC1C#CC#CC#CC
InChIInChI=1S/C13H10O2/c1-3-5-6-7-8-9-11-13(15-11)12-10(4-2)14-12/h4,10-13H,2H2,1H3
InChIKeyAUFPYJCSAKLTQO-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.74
Rot. Bonds2

About 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane

2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane (PubChem CID 162850722) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane.

Molecular Properties

Compound Name2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane
PubChem CID162850722
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane
SMILESC=CC1OC1C1OC1C#CC#CC#CC
InChIInChI=1S/C13H10O2/c1-3-5-6-7-8-9-11-13(15-11)12-10(4-2)14-12/h4,10-13H,2H2,1H3
InChIKeyAUFPYJCSAKLTQO-UHFFFAOYSA-N
XLogP0.74
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane?
The IUPAC name of 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane (CID 162850722) is 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane.
What is the SMILES notation for 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane?
The canonical SMILES for 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane is C=CC1OC1C1OC1C#CC#CC#CC.
What is the InChIKey of 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane?
The InChIKey is AUFPYJCSAKLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-3-5-6-7-8-9-11-13(15-11)12-10(4-2)14-12/h4,10-13H,2H2,1H3.
What are the key properties of 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane?
2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane has a molecular weight of 198.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-(3-hepta-1,3,5-triynyloxiran-2-yl)oxirane is sourced from PubChem (CID 162850722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).