2-buta-1,3-dienyloxirane

C6H8O — CID 54285331

IUPAC2-buta-1,3-dienyloxirane
SMILESC=CC=CC1CO1
InChIInChI=1S/C6H8O/c1-2-3-4-6-5-7-6/h2-4,6H,1,5H2
InChIKeyRTRNDKFYOYTEAT-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.13
Rot. Bonds2

About 2-buta-1,3-dienyloxirane

2-buta-1,3-dienyloxirane (PubChem CID 54285331) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-buta-1,3-dienyloxirane.

Molecular Properties

Compound Name2-buta-1,3-dienyloxirane
PubChem CID54285331
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-buta-1,3-dienyloxirane
SMILESC=CC=CC1CO1
InChIInChI=1S/C6H8O/c1-2-3-4-6-5-7-6/h2-4,6H,1,5H2
InChIKeyRTRNDKFYOYTEAT-UHFFFAOYSA-N
XLogP1.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-buta-1,3-dienyloxirane?
The IUPAC name of 2-buta-1,3-dienyloxirane (CID 54285331) is 2-buta-1,3-dienyloxirane.
What is the SMILES notation for 2-buta-1,3-dienyloxirane?
The canonical SMILES for 2-buta-1,3-dienyloxirane is C=CC=CC1CO1.
What is the InChIKey of 2-buta-1,3-dienyloxirane?
The InChIKey is RTRNDKFYOYTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-2-3-4-6-5-7-6/h2-4,6H,1,5H2.
What are the key properties of 2-buta-1,3-dienyloxirane?
2-buta-1,3-dienyloxirane has a molecular weight of 96.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyloxirane is sourced from PubChem (CID 54285331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).