(3E)-octa-1,3,7-triene

C8H12 — CID 5365557

IUPAC(3E)-octa-1,3,7-triene
SMILESC=C/C=C/CCC=C
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+
InChIKeyZTJHDEXGCKAXRZ-FNORWQNLSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds4

About (3E)-octa-1,3,7-triene

(3E)-octa-1,3,7-triene (PubChem CID 5365557) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (3E)-octa-1,3,7-triene.

Molecular Properties

Compound Name(3E)-octa-1,3,7-triene
PubChem CID5365557
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(3E)-octa-1,3,7-triene
SMILESC=C/C=C/CCC=C
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+
InChIKeyZTJHDEXGCKAXRZ-FNORWQNLSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-octa-1,3,7-triene?
The IUPAC name of (3E)-octa-1,3,7-triene (CID 5365557) is (3E)-octa-1,3,7-triene.
What is the SMILES notation for (3E)-octa-1,3,7-triene?
The canonical SMILES for (3E)-octa-1,3,7-triene is C=C/C=C/CCC=C.
What is the InChIKey of (3E)-octa-1,3,7-triene?
The InChIKey is ZTJHDEXGCKAXRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+.
What are the key properties of (3E)-octa-1,3,7-triene?
(3E)-octa-1,3,7-triene has a molecular weight of 108.18 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-octa-1,3,7-triene is sourced from PubChem (CID 5365557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).