(3Z)-3-ethylhexa-1,3,5-triene

C8H12 — CID 22044475

IUPAC(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-5,7H,1-2,6H2,3H3/b8-7+
InChIKeyJZKZOXPQWTXRGD-BQYQJAHWSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds3

About (3Z)-3-ethylhexa-1,3,5-triene

(3Z)-3-ethylhexa-1,3,5-triene (PubChem CID 22044475) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (3Z)-3-ethylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-3-ethylhexa-1,3,5-triene
PubChem CID22044475
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-5,7H,1-2,6H2,3H3/b8-7+
InChIKeyJZKZOXPQWTXRGD-BQYQJAHWSA-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': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-3-ethylhexa-1,3,5-triene 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 (3Z)-3-ethylhexa-1,3,5-triene?
The IUPAC name of (3Z)-3-ethylhexa-1,3,5-triene (CID 22044475) is (3Z)-3-ethylhexa-1,3,5-triene.
What is the SMILES notation for (3Z)-3-ethylhexa-1,3,5-triene?
The canonical SMILES for (3Z)-3-ethylhexa-1,3,5-triene is C=C/C=C(\C=C)CC.
What is the InChIKey of (3Z)-3-ethylhexa-1,3,5-triene?
The InChIKey is JZKZOXPQWTXRGD-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12/c1-4-7-8(5-2)6-3/h4-5,7H,1-2,6H2,3H3/b8-7+.
What are the key properties of (3Z)-3-ethylhexa-1,3,5-triene?
(3Z)-3-ethylhexa-1,3,5-triene 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 (3Z)-3-ethylhexa-1,3,5-triene is sourced from PubChem (CID 22044475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).