3-ethynylhexa-1,3,5-triene

C8H8 — CID 123146303

IUPAC3-ethynylhexa-1,3,5-triene
SMILESC#CC(C=C)=CC=C
InChIInChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2
InChIKeyRHORGJOJADBERI-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.92
Rot. Bonds2

About 3-ethynylhexa-1,3,5-triene

3-ethynylhexa-1,3,5-triene (PubChem CID 123146303) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 3-ethynylhexa-1,3,5-triene.

Molecular Properties

Compound Name3-ethynylhexa-1,3,5-triene
PubChem CID123146303
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name3-ethynylhexa-1,3,5-triene
SMILESC#CC(C=C)=CC=C
InChIInChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2
InChIKeyRHORGJOJADBERI-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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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Related Compounds

Cycloheptatrienylacetylide
CID 15203312
3-Ethynyl-4-fluorohexa-1,3,5-triene
CID 123323351
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
CID 167021732
(2E,4E,8E)-5-ethenyl-3-fluoro-8-methyldeca-2,4,8-trien-6-yne
CID 171074942
3-Methylidenehex-1-en-5-yne
CID 13070288
(3Z)-7-methylocta-3,5,6-trien-1-yne
CID 10749163
3,4-Diethynylhexa-1,3,5-triene
CID 91477623
(3Z)-2,7-dimethylocta-1,3,7-trien-5-yne
CID 91999096
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031
4-(2-Propinyl)-1,3,6-heptatrien
CID 129649891
(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

Frequently Asked Questions

What is the IUPAC name of 3-ethynylhexa-1,3,5-triene?
The IUPAC name of 3-ethynylhexa-1,3,5-triene (CID 123146303) is 3-ethynylhexa-1,3,5-triene.
What is the SMILES notation for 3-ethynylhexa-1,3,5-triene?
The canonical SMILES for 3-ethynylhexa-1,3,5-triene is C#CC(C=C)=CC=C.
What is the InChIKey of 3-ethynylhexa-1,3,5-triene?
The InChIKey is RHORGJOJADBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2.
What are the key properties of 3-ethynylhexa-1,3,5-triene?
3-ethynylhexa-1,3,5-triene has a molecular weight of 104.15 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 3-ethynylhexa-1,3,5-triene is sourced from PubChem (CID 123146303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).