1-deuterio-2-ethoxyethene

C4H8O — CID 16692452

IUPAC1-deuterio-2-ethoxyethene
SMILES[2H]/C=C/OCC
InChIInChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3/i1D/b3-1+
InChIKeyFJKIXWOMBXYWOQ-BAIDXPIQSA-N
MW73.11 g/mol
LogP1.17
Rot. Bonds2

About 1-deuterio-2-ethoxyethene

1-deuterio-2-ethoxyethene (PubChem CID 16692452) has the molecular formula C4H8O and a molecular weight of 73.11 g/mol. Its IUPAC name is 1-deuterio-2-ethoxyethene.

Molecular Properties

Compound Name1-deuterio-2-ethoxyethene
PubChem CID16692452
Molecular FormulaC4H8O
Molecular Weight73.11 g/mol
Exact Mass73.06
IUPAC Name1-deuterio-2-ethoxyethene
SMILES[2H]/C=C/OCC
InChIInChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3/i1D/b3-1+
InChIKeyFJKIXWOMBXYWOQ-BAIDXPIQSA-N
XLogP1.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.11
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-ethoxyethene?
The IUPAC name of 1-deuterio-2-ethoxyethene (CID 16692452) is 1-deuterio-2-ethoxyethene.
What is the SMILES notation for 1-deuterio-2-ethoxyethene?
The canonical SMILES for 1-deuterio-2-ethoxyethene is [2H]/C=C/OCC.
What is the InChIKey of 1-deuterio-2-ethoxyethene?
The InChIKey is FJKIXWOMBXYWOQ-BAIDXPIQSA-N. The full InChI is InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3/i1D/b3-1+.
What are the key properties of 1-deuterio-2-ethoxyethene?
1-deuterio-2-ethoxyethene has a molecular weight of 73.11 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-ethoxyethene is sourced from PubChem (CID 16692452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).