(3E)-octa-1,3,7-trien-5-yne

C8H8 — CID 5369442

IUPAC(3E)-octa-1,3,7-trien-5-yne
SMILESC=CC#C/C=C/C=C
InChIInChI=1S/C8H8/c1-3-5-7-8-6-4-2/h3-5,7H,1-2H2/b7-5+
InChIKeyDYQVQSUVEDCHDD-FNORWQNLSA-N
MW104.15 g/mol
LogP1.92
Rot. Bonds1

About (3E)-octa-1,3,7-trien-5-yne

(3E)-octa-1,3,7-trien-5-yne (PubChem CID 5369442) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is (3E)-octa-1,3,7-trien-5-yne.

Molecular Properties

Compound Name(3E)-octa-1,3,7-trien-5-yne
PubChem CID5369442
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name(3E)-octa-1,3,7-trien-5-yne
SMILESC=CC#C/C=C/C=C
InChIInChI=1S/C8H8/c1-3-5-7-8-6-4-2/h3-5,7H,1-2H2/b7-5+
InChIKeyDYQVQSUVEDCHDD-FNORWQNLSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-octa-1,3,7-trien-5-yne?
The IUPAC name of (3E)-octa-1,3,7-trien-5-yne (CID 5369442) is (3E)-octa-1,3,7-trien-5-yne.
What is the SMILES notation for (3E)-octa-1,3,7-trien-5-yne?
The canonical SMILES for (3E)-octa-1,3,7-trien-5-yne is C=CC#C/C=C/C=C.
What is the InChIKey of (3E)-octa-1,3,7-trien-5-yne?
The InChIKey is DYQVQSUVEDCHDD-FNORWQNLSA-N. The full InChI is InChI=1S/C8H8/c1-3-5-7-8-6-4-2/h3-5,7H,1-2H2/b7-5+.
What are the key properties of (3E)-octa-1,3,7-trien-5-yne?
(3E)-octa-1,3,7-trien-5-yne has a molecular weight of 104.15 g/mol, XLogP of 1.92, 1 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-trien-5-yne is sourced from PubChem (CID 5369442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).