ethenyl 2,2,2-trideuterioacetate

C4H6O2 — CID 102032995

IUPACethenyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC=C
InChIInChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i2D3
InChIKeyXTXRWKRVRITETP-BMSJAHLVSA-N
MW89.11 g/mol
LogP0.69
Rot. Bonds2

About ethenyl 2,2,2-trideuterioacetate

ethenyl 2,2,2-trideuterioacetate (PubChem CID 102032995) has the molecular formula C4H6O2 and a molecular weight of 89.11 g/mol. Its IUPAC name is ethenyl 2,2,2-trideuterioacetate.

Molecular Properties

Compound Nameethenyl 2,2,2-trideuterioacetate
PubChem CID102032995
Molecular FormulaC4H6O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Nameethenyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC=C
InChIInChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i2D3
InChIKeyXTXRWKRVRITETP-BMSJAHLVSA-N
XLogP0.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.11
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl acetate
CID 7904
ethene;ethenyl acetate;hydrofluoride
CID 158693082
ethenyl acetate;methoxyethene
CID 18921270
ethenyl acetate;formic acid
CID 175608061
ethanol;ethenyl acetate
CID 87099759
CID 22321303
CID 22321303
carbonofluoridic acid;ethenyl acetate
CID 157176220
ethenyl acetate;oxalonitrile
CID 174923759
dichloromethane;ethenyl acetate
CID 86614662
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483
ethenyl acetate;ethenyl formate
CID 19370025

Frequently Asked Questions

What is the IUPAC name of ethenyl 2,2,2-trideuterioacetate?
The IUPAC name of ethenyl 2,2,2-trideuterioacetate (CID 102032995) is ethenyl 2,2,2-trideuterioacetate.
What is the SMILES notation for ethenyl 2,2,2-trideuterioacetate?
The canonical SMILES for ethenyl 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)OC=C.
What is the InChIKey of ethenyl 2,2,2-trideuterioacetate?
The InChIKey is XTXRWKRVRITETP-BMSJAHLVSA-N. The full InChI is InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i2D3.
What are the key properties of ethenyl 2,2,2-trideuterioacetate?
ethenyl 2,2,2-trideuterioacetate has a molecular weight of 89.11 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2,2,2-trideuterioacetate is sourced from PubChem (CID 102032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).