(3E)-3,4-diethynylhexa-1,3,5-triene

C10H8 — CID 101157074

IUPAC(3E)-3,4-diethynylhexa-1,3,5-triene
SMILESC#C/C(C=C)=C(/C#C)C=C
InChIInChI=1S/C10H8/c1-5-9(6-2)10(7-3)8-4/h1,3,6,8H,2,4H2/b10-9+
InChIKeyFZEFRYVQAJPUFT-MDZDMXLPSA-N
MW128.17 g/mol
LogP1.92
Rot. Bonds2

About (3E)-3,4-diethynylhexa-1,3,5-triene

(3E)-3,4-diethynylhexa-1,3,5-triene (PubChem CID 101157074) has the molecular formula C10H8 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3E)-3,4-diethynylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3,4-diethynylhexa-1,3,5-triene
PubChem CID101157074
Molecular FormulaC10H8
Molecular Weight128.17 g/mol
Exact Mass128.06
IUPAC Name(3E)-3,4-diethynylhexa-1,3,5-triene
SMILESC#C/C(C=C)=C(/C#C)C=C
InChIInChI=1S/C10H8/c1-5-9(6-2)10(7-3)8-4/h1,3,6,8H,2,4H2/b10-9+
InChIKeyFZEFRYVQAJPUFT-MDZDMXLPSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
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'}

Analyze (3E)-3,4-diethynylhexa-1,3,5-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

3-Ethynyl-4-fluorohexa-1,3,5-triene
CID 123323351
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
CID 167021732
3,4-Diethynylhexa-1,3,5-triene
CID 91477623
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031
(3Z)-3,4,7-trimethylocta-3,5,6-trien-1-yne
CID 134977984
(3Z)-4,7-dimethylocta-3,5,6-trien-1-yne
CID 134993314
(3Z)-4-methylocta-3,5,6-trien-1-yne
CID 134993608
(5Z)-5-ethenylnona-1,5,8-trien-3-yne
CID 146167076
(3E)-3-ethynyl-1,3-pentadiene
CID 13838147
2-Ethynylcyclohepta-1,3,5-triene
CID 15579899
3-Ethynylcyclohepta-1,3,5-triene
CID 15579900
(3E,5E)-2,6-dimethylocta-1,3,5-trien-7-yne
CID 20352453

Frequently Asked Questions

What is the IUPAC name of (3E)-3,4-diethynylhexa-1,3,5-triene?
The IUPAC name of (3E)-3,4-diethynylhexa-1,3,5-triene (CID 101157074) is (3E)-3,4-diethynylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3,4-diethynylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3,4-diethynylhexa-1,3,5-triene is C#C/C(C=C)=C(/C#C)C=C.
What is the InChIKey of (3E)-3,4-diethynylhexa-1,3,5-triene?
The InChIKey is FZEFRYVQAJPUFT-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H8/c1-5-9(6-2)10(7-3)8-4/h1,3,6,8H,2,4H2/b10-9+.
What are the key properties of (3E)-3,4-diethynylhexa-1,3,5-triene?
(3E)-3,4-diethynylhexa-1,3,5-triene has a molecular weight of 128.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,4-diethynylhexa-1,3,5-triene is sourced from PubChem (CID 101157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).