(4E)-3-ethylhexa-1,4-diene

C8H14 — CID 5367529

IUPAC(4E)-3-ethylhexa-1,4-diene
SMILESC=CC(/C=C/C)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+
InChIKeyAGZNHDUBGPTFIN-QPJJXVBHSA-N
MW110.20 g/mol
LogP2.77
Rot. Bonds3

About (4E)-3-ethylhexa-1,4-diene

(4E)-3-ethylhexa-1,4-diene (PubChem CID 5367529) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (4E)-3-ethylhexa-1,4-diene.

Molecular Properties

Compound Name(4E)-3-ethylhexa-1,4-diene
PubChem CID5367529
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(4E)-3-ethylhexa-1,4-diene
SMILESC=CC(/C=C/C)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+
InChIKeyAGZNHDUBGPTFIN-QPJJXVBHSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E)-3-ethylhexa-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-3-ethylhexa-1,4-diene?
The IUPAC name of (4E)-3-ethylhexa-1,4-diene (CID 5367529) is (4E)-3-ethylhexa-1,4-diene.
What is the SMILES notation for (4E)-3-ethylhexa-1,4-diene?
The canonical SMILES for (4E)-3-ethylhexa-1,4-diene is C=CC(/C=C/C)CC.
What is the InChIKey of (4E)-3-ethylhexa-1,4-diene?
The InChIKey is AGZNHDUBGPTFIN-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+.
What are the key properties of (4E)-3-ethylhexa-1,4-diene?
(4E)-3-ethylhexa-1,4-diene has a molecular weight of 110.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-ethylhexa-1,4-diene is sourced from PubChem (CID 5367529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).