1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate

C7H10O4 — CID 138978817

IUPAC1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
SMILES[2H]/C(C(=O)OC)=C(/[2H])C(=O)OCC
InChIInChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+/i4D,5D
InChIKeyJDOZUYVDIAKODH-AXXYTVHGSA-N
MW160.17 g/mol
LogP0.28
Rot. Bonds3

About 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate

1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate (PubChem CID 138978817) has the molecular formula C7H10O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
PubChem CID138978817
Molecular FormulaC7H10O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
SMILES[2H]/C(C(=O)OC)=C(/[2H])C(=O)OCC
InChIInChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+/i4D,5D
InChIKeyJDOZUYVDIAKODH-AXXYTVHGSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
CID 158364968
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CID 87458458
CID 152581137
CID 152581137
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
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dimethyl (Z)-but-2-enedioate;ethyl acetate
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1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
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(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate (CID 138978817) is 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate is [2H]/C(C(=O)OC)=C(/[2H])C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate?
The InChIKey is JDOZUYVDIAKODH-AXXYTVHGSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+/i4D,5D.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate has a molecular weight of 160.17 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate is sourced from PubChem (CID 138978817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).