methyl 2,3,3-trideuterioprop-2-enoate

C4H6O2 — CID 59152835

IUPACmethyl 2,3,3-trideuterioprop-2-enoate
SMILES[2H]C([2H])=C([2H])C(=O)OC
InChIInChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3/i1D2,3D
InChIKeyBAPJBEWLBFYGME-GWYZVRNTSA-N
MW89.11 g/mol
LogP0.35
Rot. Bonds1

About methyl 2,3,3-trideuterioprop-2-enoate

methyl 2,3,3-trideuterioprop-2-enoate (PubChem CID 59152835) has the molecular formula C4H6O2 and a molecular weight of 89.11 g/mol. Its IUPAC name is methyl 2,3,3-trideuterioprop-2-enoate.

Molecular Properties

Compound Namemethyl 2,3,3-trideuterioprop-2-enoate
PubChem CID59152835
Molecular FormulaC4H6O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Namemethyl 2,3,3-trideuterioprop-2-enoate
SMILES[2H]C([2H])=C([2H])C(=O)OC
InChIInChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3/i1D2,3D
InChIKeyBAPJBEWLBFYGME-GWYZVRNTSA-N
XLogP0.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.11
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trideuterioprop-2-enoate?
The IUPAC name of methyl 2,3,3-trideuterioprop-2-enoate (CID 59152835) is methyl 2,3,3-trideuterioprop-2-enoate.
What is the SMILES notation for methyl 2,3,3-trideuterioprop-2-enoate?
The canonical SMILES for methyl 2,3,3-trideuterioprop-2-enoate is [2H]C([2H])=C([2H])C(=O)OC.
What is the InChIKey of methyl 2,3,3-trideuterioprop-2-enoate?
The InChIKey is BAPJBEWLBFYGME-GWYZVRNTSA-N. The full InChI is InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3/i1D2,3D.
What are the key properties of methyl 2,3,3-trideuterioprop-2-enoate?
methyl 2,3,3-trideuterioprop-2-enoate has a molecular weight of 89.11 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-trideuterioprop-2-enoate is sourced from PubChem (CID 59152835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).