diethyl 2-benzyl-2-hydroxypropanedioate

C14H18O5 — CID 15828909

IUPACdiethyl 2-benzyl-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O5/c1-3-18-12(15)14(17,13(16)19-4-2)10-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3
InChIKeyADWHJVGAUAIRSA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.09
Rot. Bonds6

About diethyl 2-benzyl-2-hydroxypropanedioate

diethyl 2-benzyl-2-hydroxypropanedioate (PubChem CID 15828909) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is diethyl 2-benzyl-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-hydroxypropanedioate
PubChem CID15828909
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namediethyl 2-benzyl-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O5/c1-3-18-12(15)14(17,13(16)19-4-2)10-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3
InChIKeyADWHJVGAUAIRSA-UHFFFAOYSA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-benzyl-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-benzyl-2-hydroxypropanedioate (CID 15828909) is diethyl 2-benzyl-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-benzyl-2-hydroxypropanedioate is CCOC(=O)C(O)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-hydroxypropanedioate?
The InChIKey is ADWHJVGAUAIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-12(15)14(17,13(16)19-4-2)10-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-benzyl-2-hydroxypropanedioate?
diethyl 2-benzyl-2-hydroxypropanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-hydroxypropanedioate is sourced from PubChem (CID 15828909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).