(3E)-hepta-1,3,6-triene

C7H10 — CID 5367381

IUPAC(3E)-hepta-1,3,6-triene
SMILESC=C/C=C/CC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h3-5,7H,1-2,6H2/b7-5+
InChIKeyCXHZYOISZDAYCU-FNORWQNLSA-N
MW94.16 g/mol
LogP2.30
Rot. Bonds3

About (3E)-hepta-1,3,6-triene

(3E)-hepta-1,3,6-triene (PubChem CID 5367381) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is (3E)-hepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-hepta-1,3,6-triene
PubChem CID5367381
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Name(3E)-hepta-1,3,6-triene
SMILESC=C/C=C/CC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h3-5,7H,1-2,6H2/b7-5+
InChIKeyCXHZYOISZDAYCU-FNORWQNLSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 52.30
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'}

Analyze (3E)-hepta-1,3,6-triene with MolForge

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

Launch Full Analysis

Related Compounds

Cyclopentadiene
CID 7612
cis-2-PENTENE
CID 5326160
trans-2-Pentene
CID 5326161
1,4-Hexadiene
CID 11599
Pent-2-ene
CID 12585
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
Cyclopentadienylthallium
CID 97304
1,3-Cyclohexadiene
CID 11605
trans-1,4-Hexadiene
CID 5365552
3-Hexene
CID 11601
1,3-Hexadiene
CID 39175

Frequently Asked Questions

What is the IUPAC name of (3E)-hepta-1,3,6-triene?
The IUPAC name of (3E)-hepta-1,3,6-triene (CID 5367381) is (3E)-hepta-1,3,6-triene.
What is the SMILES notation for (3E)-hepta-1,3,6-triene?
The canonical SMILES for (3E)-hepta-1,3,6-triene is C=C/C=C/CC=C.
What is the InChIKey of (3E)-hepta-1,3,6-triene?
The InChIKey is CXHZYOISZDAYCU-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10/c1-3-5-7-6-4-2/h3-5,7H,1-2,6H2/b7-5+.
What are the key properties of (3E)-hepta-1,3,6-triene?
(3E)-hepta-1,3,6-triene has a molecular weight of 94.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hepta-1,3,6-triene is sourced from PubChem (CID 5367381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).