2-hexa-1,5-dien-2-yloxirane

C8H12O — CID 88721598

IUPAC2-hexa-1,5-dien-2-yloxirane
SMILESC=CCCC(=C)C1CO1
InChIInChI=1S/C8H12O/c1-3-4-5-7(2)8-6-9-8/h3,8H,1-2,4-6H2
InChIKeyGIFDEUAGOQEUQH-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.91
Rot. Bonds4

About 2-hexa-1,5-dien-2-yloxirane

2-hexa-1,5-dien-2-yloxirane (PubChem CID 88721598) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-hexa-1,5-dien-2-yloxirane.

Molecular Properties

Compound Name2-hexa-1,5-dien-2-yloxirane
PubChem CID88721598
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-hexa-1,5-dien-2-yloxirane
SMILESC=CCCC(=C)C1CO1
InChIInChI=1S/C8H12O/c1-3-4-5-7(2)8-6-9-8/h3,8H,1-2,4-6H2
InChIKeyGIFDEUAGOQEUQH-UHFFFAOYSA-N
XLogP1.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexa-1,5-dien-2-yloxirane?
The IUPAC name of 2-hexa-1,5-dien-2-yloxirane (CID 88721598) is 2-hexa-1,5-dien-2-yloxirane.
What is the SMILES notation for 2-hexa-1,5-dien-2-yloxirane?
The canonical SMILES for 2-hexa-1,5-dien-2-yloxirane is C=CCCC(=C)C1CO1.
What is the InChIKey of 2-hexa-1,5-dien-2-yloxirane?
The InChIKey is GIFDEUAGOQEUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-7(2)8-6-9-8/h3,8H,1-2,4-6H2.
What are the key properties of 2-hexa-1,5-dien-2-yloxirane?
2-hexa-1,5-dien-2-yloxirane has a molecular weight of 124.18 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,5-dien-2-yloxirane is sourced from PubChem (CID 88721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).