2-(113C)methyl(1,2,3-13C3)propanedioic acid

C4H6O4 — CID 71309289

IUPAC2-(113C)methyl(1,2,3-13C3)propanedioic acid
SMILES[13CH3][13CH]([13C](=O)O)[13C](=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
InChIKeyZIYVHBGGAOATLY-JCDJMFQYSA-N
MW122.06 g/mol
LogP-0.21
Rot. Bonds2

About 2-(113C)methyl(1,2,3-13C3)propanedioic acid

2-(113C)methyl(1,2,3-13C3)propanedioic acid (PubChem CID 71309289) has the molecular formula C4H6O4 and a molecular weight of 122.06 g/mol. Its IUPAC name is 2-(113C)methyl(1,2,3-13C3)propanedioic acid.

Molecular Properties

Compound Name2-(113C)methyl(1,2,3-13C3)propanedioic acid
PubChem CID71309289
Molecular FormulaC4H6O4
Molecular Weight122.06 g/mol
Exact Mass122.04
IUPAC Name2-(113C)methyl(1,2,3-13C3)propanedioic acid
SMILES[13CH3][13CH]([13C](=O)O)[13C](=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
InChIKeyZIYVHBGGAOATLY-JCDJMFQYSA-N
XLogP-0.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.06
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(113C)methyl(1,2,3-13C3)propanedioic acid?
The IUPAC name of 2-(113C)methyl(1,2,3-13C3)propanedioic acid (CID 71309289) is 2-(113C)methyl(1,2,3-13C3)propanedioic acid.
What is the SMILES notation for 2-(113C)methyl(1,2,3-13C3)propanedioic acid?
The canonical SMILES for 2-(113C)methyl(1,2,3-13C3)propanedioic acid is [13CH3][13CH]([13C](=O)O)[13C](=O)O.
What is the InChIKey of 2-(113C)methyl(1,2,3-13C3)propanedioic acid?
The InChIKey is ZIYVHBGGAOATLY-JCDJMFQYSA-N. The full InChI is InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1.
What are the key properties of 2-(113C)methyl(1,2,3-13C3)propanedioic acid?
2-(113C)methyl(1,2,3-13C3)propanedioic acid has a molecular weight of 122.06 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(113C)methyl(1,2,3-13C3)propanedioic acid is sourced from PubChem (CID 71309289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).