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

C8H14 — CID 517653

IUPAC(3E)-octa-1,3-diene
SMILESC=C/C=C/CCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
InChIKeyQTYUSOHYEPOHLV-FNORWQNLSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds4

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

(3E)-octa-1,3-diene (PubChem CID 517653) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (3E)-octa-1,3-diene.

Molecular Properties

Compound Name(3E)-octa-1,3-diene
PubChem CID517653
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(3E)-octa-1,3-diene
SMILESC=C/C=C/CCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
InChIKeyQTYUSOHYEPOHLV-FNORWQNLSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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': 'Aliphatic_long_chain', '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-diene?
The IUPAC name of (3E)-octa-1,3-diene (CID 517653) is (3E)-octa-1,3-diene.
What is the SMILES notation for (3E)-octa-1,3-diene?
The canonical SMILES for (3E)-octa-1,3-diene is C=C/C=C/CCCC.
What is the InChIKey of (3E)-octa-1,3-diene?
The InChIKey is QTYUSOHYEPOHLV-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+.
What are the key properties of (3E)-octa-1,3-diene?
(3E)-octa-1,3-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 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-diene is sourced from PubChem (CID 517653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).