(3E)-3-ethynylhexa-1,3,5-triene

C8H8 — CID 142490288

IUPAC(3E)-3-ethynylhexa-1,3,5-triene
SMILESC#C/C(C=C)=C/C=C
InChIInChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2/b8-7-
InChIKeyRHORGJOJADBERI-FPLPWBNLSA-N
MW104.15 g/mol
LogP1.92
Rot. Bonds2

About (3E)-3-ethynylhexa-1,3,5-triene

(3E)-3-ethynylhexa-1,3,5-triene (PubChem CID 142490288) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is (3E)-3-ethynylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-ethynylhexa-1,3,5-triene
PubChem CID142490288
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name(3E)-3-ethynylhexa-1,3,5-triene
SMILESC#C/C(C=C)=C/C=C
InChIInChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2/b8-7-
InChIKeyRHORGJOJADBERI-FPLPWBNLSA-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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethynylhexa-1,3,5-triene?
The IUPAC name of (3E)-3-ethynylhexa-1,3,5-triene (CID 142490288) is (3E)-3-ethynylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-ethynylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3-ethynylhexa-1,3,5-triene is C#C/C(C=C)=C/C=C.
What is the InChIKey of (3E)-3-ethynylhexa-1,3,5-triene?
The InChIKey is RHORGJOJADBERI-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H8/c1-4-7-8(5-2)6-3/h2,4,6-7H,1,3H2/b8-7-.
What are the key properties of (3E)-3-ethynylhexa-1,3,5-triene?
(3E)-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 (3E)-3-ethynylhexa-1,3,5-triene is sourced from PubChem (CID 142490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).