dimethyl 2-hydroxy-3-phenylbutanedioate

C12H14O5 — CID 13202314

IUPACdimethyl 2-hydroxy-3-phenylbutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H14O5/c1-16-11(14)9(10(13)12(15)17-2)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3
InChIKeyFLLRDBVFQGMHAD-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.48
Rot. Bonds4

About dimethyl 2-hydroxy-3-phenylbutanedioate

dimethyl 2-hydroxy-3-phenylbutanedioate (PubChem CID 13202314) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-hydroxy-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-3-phenylbutanedioate
PubChem CID13202314
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-hydroxy-3-phenylbutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H14O5/c1-16-11(14)9(10(13)12(15)17-2)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3
InChIKeyFLLRDBVFQGMHAD-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-3-phenylbutanedioate?
The IUPAC name of dimethyl 2-hydroxy-3-phenylbutanedioate (CID 13202314) is dimethyl 2-hydroxy-3-phenylbutanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-3-phenylbutanedioate?
The canonical SMILES for dimethyl 2-hydroxy-3-phenylbutanedioate is COC(=O)C(O)C(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-hydroxy-3-phenylbutanedioate?
The InChIKey is FLLRDBVFQGMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(14)9(10(13)12(15)17-2)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3.
What are the key properties of dimethyl 2-hydroxy-3-phenylbutanedioate?
dimethyl 2-hydroxy-3-phenylbutanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-3-phenylbutanedioate is sourced from PubChem (CID 13202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).