4-ethenylhexa-1,4-diene

C8H12 — CID 85441048

IUPAC4-ethenylhexa-1,4-diene
SMILESC=CCC(C=C)=CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-6H,1-2,7H2,3H3
InChIKeySKRAXGVWRNVSIJ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds3

About 4-ethenylhexa-1,4-diene

4-ethenylhexa-1,4-diene (PubChem CID 85441048) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 4-ethenylhexa-1,4-diene.

Molecular Properties

Compound Name4-ethenylhexa-1,4-diene
PubChem CID85441048
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name4-ethenylhexa-1,4-diene
SMILESC=CCC(C=C)=CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-6H,1-2,7H2,3H3
InChIKeySKRAXGVWRNVSIJ-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylhexa-1,4-diene?
The IUPAC name of 4-ethenylhexa-1,4-diene (CID 85441048) is 4-ethenylhexa-1,4-diene.
What is the SMILES notation for 4-ethenylhexa-1,4-diene?
The canonical SMILES for 4-ethenylhexa-1,4-diene is C=CCC(C=C)=CC.
What is the InChIKey of 4-ethenylhexa-1,4-diene?
The InChIKey is SKRAXGVWRNVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-6H,1-2,7H2,3H3.
What are the key properties of 4-ethenylhexa-1,4-diene?
4-ethenylhexa-1,4-diene has a molecular weight of 108.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylhexa-1,4-diene is sourced from PubChem (CID 85441048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).