1-ethenoxybuta-1,3-diene

C6H8O — CID 56983443

IUPAC1-ethenoxybuta-1,3-diene
SMILESC=CC=COC=C
InChIInChI=1S/C6H8O/c1-3-5-6-7-4-2/h3-6H,1-2H2
InChIKeyXWQDFIQAMHLXQX-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.85
Rot. Bonds3

About 1-ethenoxybuta-1,3-diene

1-ethenoxybuta-1,3-diene (PubChem CID 56983443) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 1-ethenoxybuta-1,3-diene.

Molecular Properties

Compound Name1-ethenoxybuta-1,3-diene
PubChem CID56983443
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name1-ethenoxybuta-1,3-diene
SMILESC=CC=COC=C
InChIInChI=1S/C6H8O/c1-3-5-6-7-4-2/h3-6H,1-2H2
InChIKeyXWQDFIQAMHLXQX-UHFFFAOYSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxybuta-1,3-diene?
The IUPAC name of 1-ethenoxybuta-1,3-diene (CID 56983443) is 1-ethenoxybuta-1,3-diene.
What is the SMILES notation for 1-ethenoxybuta-1,3-diene?
The canonical SMILES for 1-ethenoxybuta-1,3-diene is C=CC=COC=C.
What is the InChIKey of 1-ethenoxybuta-1,3-diene?
The InChIKey is XWQDFIQAMHLXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-5-6-7-4-2/h3-6H,1-2H2.
What are the key properties of 1-ethenoxybuta-1,3-diene?
1-ethenoxybuta-1,3-diene has a molecular weight of 96.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybuta-1,3-diene is sourced from PubChem (CID 56983443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).