diethyl (1,2-13C2)propanedioate

C7H12O4 — CID 71309317

IUPACdiethyl (1,2-13C2)propanedioate
SMILESCCOC(=O)[13CH2][13C](=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1
InChIKeyIYXGSMUGOJNHAZ-MPOCSFTDSA-N
MW162.15 g/mol
LogP0.50
Rot. Bonds4

About diethyl (1,2-13C2)propanedioate

diethyl (1,2-13C2)propanedioate (PubChem CID 71309317) has the molecular formula C7H12O4 and a molecular weight of 162.15 g/mol. Its IUPAC name is diethyl (1,2-13C2)propanedioate.

Molecular Properties

Compound Namediethyl (1,2-13C2)propanedioate
PubChem CID71309317
Molecular FormulaC7H12O4
Molecular Weight162.15 g/mol
Exact Mass162.08
IUPAC Namediethyl (1,2-13C2)propanedioate
SMILESCCOC(=O)[13CH2][13C](=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1
InChIKeyIYXGSMUGOJNHAZ-MPOCSFTDSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl (1,2-13C2)propanedioate?
The IUPAC name of diethyl (1,2-13C2)propanedioate (CID 71309317) is diethyl (1,2-13C2)propanedioate.
What is the SMILES notation for diethyl (1,2-13C2)propanedioate?
The canonical SMILES for diethyl (1,2-13C2)propanedioate is CCOC(=O)[13CH2][13C](=O)OCC.
What is the InChIKey of diethyl (1,2-13C2)propanedioate?
The InChIKey is IYXGSMUGOJNHAZ-MPOCSFTDSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1.
What are the key properties of diethyl (1,2-13C2)propanedioate?
diethyl (1,2-13C2)propanedioate has a molecular weight of 162.15 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1,2-13C2)propanedioate is sourced from PubChem (CID 71309317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).