diethyl (214C)propanedioate

C7H12O4 — CID 11298134

IUPACdiethyl (214C)propanedioate
SMILESCCOC(=O)[14CH2]C(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+2
InChIKeyIYXGSMUGOJNHAZ-RHRFEJLCSA-N
MW162.16 g/mol
LogP0.50
Rot. Bonds4

About diethyl (214C)propanedioate

diethyl (214C)propanedioate (PubChem CID 11298134) has the molecular formula C7H12O4 and a molecular weight of 162.16 g/mol. Its IUPAC name is diethyl (214C)propanedioate.

Molecular Properties

Compound Namediethyl (214C)propanedioate
PubChem CID11298134
Molecular FormulaC7H12O4
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Namediethyl (214C)propanedioate
SMILESCCOC(=O)[14CH2]C(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+2
InChIKeyIYXGSMUGOJNHAZ-RHRFEJLCSA-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 ≤ 500162.16
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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Related Compounds

CID 159370772
CID 159370772
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
CID 175796855
CID 175796855
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl fluoro carbonate
CID 18542699
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
sodium (E)-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23663474
sodium 3-ethoxy-3-oxoprop-1-en-1-olate
CID 23678224
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505

Frequently Asked Questions

What is the IUPAC name of diethyl (214C)propanedioate?
The IUPAC name of diethyl (214C)propanedioate (CID 11298134) is diethyl (214C)propanedioate.
What is the SMILES notation for diethyl (214C)propanedioate?
The canonical SMILES for diethyl (214C)propanedioate is CCOC(=O)[14CH2]C(=O)OCC.
What is the InChIKey of diethyl (214C)propanedioate?
The InChIKey is IYXGSMUGOJNHAZ-RHRFEJLCSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+2.
What are the key properties of diethyl (214C)propanedioate?
diethyl (214C)propanedioate has a molecular weight of 162.16 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 (214C)propanedioate is sourced from PubChem (CID 11298134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).