methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate

C6H8O4 — CID 90245158

IUPACmethyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate
SMILES[2H]/C(C(=O)CO)=C(/[2H])C(=O)OC
InChIInChI=1S/C6H8O4/c1-10-6(9)3-2-5(8)4-7/h2-3,7H,4H2,1H3/b3-2+/i2D,3D
InChIKeyOLBMRRMLQLFXCQ-XNHULNRKSA-N
MW146.14 g/mol
LogP-0.72
Rot. Bonds3

About methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate

methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate (PubChem CID 90245158) has the molecular formula C6H8O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate
PubChem CID90245158
Molecular FormulaC6H8O4
Molecular Weight146.14 g/mol
Exact Mass146.05
IUPAC Namemethyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate
SMILES[2H]/C(C(=O)CO)=C(/[2H])C(=O)OC
InChIInChI=1S/C6H8O4/c1-10-6(9)3-2-5(8)4-7/h2-3,7H,4H2,1H3/b3-2+/i2D,3D
InChIKeyOLBMRRMLQLFXCQ-XNHULNRKSA-N
XLogP-0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate?
The IUPAC name of methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate (CID 90245158) is methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate?
The canonical SMILES for methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate is [2H]/C(C(=O)CO)=C(/[2H])C(=O)OC.
What is the InChIKey of methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate?
The InChIKey is OLBMRRMLQLFXCQ-XNHULNRKSA-N. The full InChI is InChI=1S/C6H8O4/c1-10-6(9)3-2-5(8)4-7/h2-3,7H,4H2,1H3/b3-2+/i2D,3D.
What are the key properties of methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate?
methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate has a molecular weight of 146.14 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate is sourced from PubChem (CID 90245158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).