2-ethynoxy-3-tritioprop-1-ene

C5H6O — CID 162231788

IUPAC2-ethynoxy-3-tritioprop-1-ene
SMILES[3H]CC(=C)OC#C
InChIInChI=1S/C5H6O/c1-4-6-5(2)3/h1H,2H2,3H3/i3T
InChIKeyZWBNVJQOIQXNBH-WJULDGBESA-N
MW84.11 g/mol
LogP1.13
Rot. Bonds2

About 2-ethynoxy-3-tritioprop-1-ene

2-ethynoxy-3-tritioprop-1-ene (PubChem CID 162231788) has the molecular formula C5H6O and a molecular weight of 84.11 g/mol. Its IUPAC name is 2-ethynoxy-3-tritioprop-1-ene.

Molecular Properties

Compound Name2-ethynoxy-3-tritioprop-1-ene
PubChem CID162231788
Molecular FormulaC5H6O
Molecular Weight84.11 g/mol
Exact Mass84.05
IUPAC Name2-ethynoxy-3-tritioprop-1-ene
SMILES[3H]CC(=C)OC#C
InChIInChI=1S/C5H6O/c1-4-6-5(2)3/h1H,2H2,3H3/i3T
InChIKeyZWBNVJQOIQXNBH-WJULDGBESA-N
XLogP1.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynoxy-3-tritioprop-1-ene?
The IUPAC name of 2-ethynoxy-3-tritioprop-1-ene (CID 162231788) is 2-ethynoxy-3-tritioprop-1-ene.
What is the SMILES notation for 2-ethynoxy-3-tritioprop-1-ene?
The canonical SMILES for 2-ethynoxy-3-tritioprop-1-ene is [3H]CC(=C)OC#C.
What is the InChIKey of 2-ethynoxy-3-tritioprop-1-ene?
The InChIKey is ZWBNVJQOIQXNBH-WJULDGBESA-N. The full InChI is InChI=1S/C5H6O/c1-4-6-5(2)3/h1H,2H2,3H3/i3T.
What are the key properties of 2-ethynoxy-3-tritioprop-1-ene?
2-ethynoxy-3-tritioprop-1-ene has a molecular weight of 84.11 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynoxy-3-tritioprop-1-ene is sourced from PubChem (CID 162231788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).