ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate

C7H10O3 — CID 158364968

IUPACethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
SMILES[2H]/C(C(C)=O)=C(/[2H])C(=O)OCC
InChIInChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4+/i4D,5D
InChIKeyRYESNZCDHSIFDI-AXXYTVHGSA-N
MW144.17 g/mol
LogP0.69
Rot. Bonds3

About ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate

ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate (PubChem CID 158364968) has the molecular formula C7H10O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
PubChem CID158364968
Molecular FormulaC7H10O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
SMILES[2H]/C(C(C)=O)=C(/[2H])C(=O)OCC
InChIInChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4+/i4D,5D
InChIKeyRYESNZCDHSIFDI-AXXYTVHGSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3-hydroxybut-2-enoate
CID 54692957
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate
CID 170988022
ethyl acetate;oxoplatinum
CID 158371854
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate?
The IUPAC name of ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate (CID 158364968) is ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate?
The canonical SMILES for ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate is [2H]/C(C(C)=O)=C(/[2H])C(=O)OCC.
What is the InChIKey of ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate?
The InChIKey is RYESNZCDHSIFDI-AXXYTVHGSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4+/i4D,5D.
What are the key properties of ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate?
ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate is sourced from PubChem (CID 158364968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).