dimethyl 2-benzyl-2-hydroxypropanedioate

C12H14O5 — CID 15525241

IUPACdimethyl 2-benzyl-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-16-10(13)12(15,11(14)17-2)8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3
InChIKeyQSTYTQDOCBYSOA-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.31
Rot. Bonds4

About dimethyl 2-benzyl-2-hydroxypropanedioate

dimethyl 2-benzyl-2-hydroxypropanedioate (PubChem CID 15525241) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-benzyl-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-benzyl-2-hydroxypropanedioate
PubChem CID15525241
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-benzyl-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-16-10(13)12(15,11(14)17-2)8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3
InChIKeyQSTYTQDOCBYSOA-UHFFFAOYSA-N
XLogP0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.31
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 dimethyl 2-benzyl-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-benzyl-2-hydroxypropanedioate (CID 15525241) is dimethyl 2-benzyl-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-benzyl-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-benzyl-2-hydroxypropanedioate is COC(=O)C(O)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-benzyl-2-hydroxypropanedioate?
The InChIKey is QSTYTQDOCBYSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-10(13)12(15,11(14)17-2)8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3.
What are the key properties of dimethyl 2-benzyl-2-hydroxypropanedioate?
dimethyl 2-benzyl-2-hydroxypropanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-2-hydroxypropanedioate is sourced from PubChem (CID 15525241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).