3-ethylhexa-1,3-diene

C8H14 — CID 16384

IUPAC3-ethylhexa-1,3-diene
SMILESC=CC(=CCC)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3
InChIKeyXTEHSUDXCMUZEH-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds3

About 3-ethylhexa-1,3-diene

3-ethylhexa-1,3-diene (PubChem CID 16384) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 3-ethylhexa-1,3-diene.

Molecular Properties

Compound Name3-ethylhexa-1,3-diene
PubChem CID16384
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name3-ethylhexa-1,3-diene
SMILESC=CC(=CCC)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3
InChIKeyXTEHSUDXCMUZEH-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethylhexa-1,3-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 3-ethylhexa-1,3-diene?
The IUPAC name of 3-ethylhexa-1,3-diene (CID 16384) is 3-ethylhexa-1,3-diene.
What is the SMILES notation for 3-ethylhexa-1,3-diene?
The canonical SMILES for 3-ethylhexa-1,3-diene is C=CC(=CCC)CC.
What is the InChIKey of 3-ethylhexa-1,3-diene?
The InChIKey is XTEHSUDXCMUZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3.
What are the key properties of 3-ethylhexa-1,3-diene?
3-ethylhexa-1,3-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexa-1,3-diene is sourced from PubChem (CID 16384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).