(3E)-hepta-1,3-diene

C7H12 — CID 5462716

IUPAC(3E)-hepta-1,3-diene
SMILESC=C/C=C/CCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+
InChIKeyOGQVROWWFUXRST-FNORWQNLSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds3

About (3E)-hepta-1,3-diene

(3E)-hepta-1,3-diene (PubChem CID 5462716) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is (3E)-hepta-1,3-diene.

Molecular Properties

Compound Name(3E)-hepta-1,3-diene
PubChem CID5462716
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name(3E)-hepta-1,3-diene
SMILESC=C/C=C/CCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+
InChIKeyOGQVROWWFUXRST-FNORWQNLSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-hepta-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 (3E)-hepta-1,3-diene?
The IUPAC name of (3E)-hepta-1,3-diene (CID 5462716) is (3E)-hepta-1,3-diene.
What is the SMILES notation for (3E)-hepta-1,3-diene?
The canonical SMILES for (3E)-hepta-1,3-diene is C=C/C=C/CCC.
What is the InChIKey of (3E)-hepta-1,3-diene?
The InChIKey is OGQVROWWFUXRST-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+.
What are the key properties of (3E)-hepta-1,3-diene?
(3E)-hepta-1,3-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hepta-1,3-diene is sourced from PubChem (CID 5462716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).