dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate

C13H16O5 — CID 102044797

IUPACdimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H16O5/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11,14H,1-3H3
InChIKeyKNCBFNSPLTWHTL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.79
Rot. Bonds4

About dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate

dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate (PubChem CID 102044797) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate
PubChem CID102044797
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H16O5/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11,14H,1-3H3
InChIKeyKNCBFNSPLTWHTL-UHFFFAOYSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.79
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-(4-methylphenyl)butanedioate?
The IUPAC name of dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate (CID 102044797) is dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate?
The canonical SMILES for dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate is COC(=O)C(O)C(C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate?
The InChIKey is KNCBFNSPLTWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11,14H,1-3H3.
What are the key properties of dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate?
dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate has a molecular weight of 252.27 g/mol, XLogP of 0.79, 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-(4-methylphenyl)butanedioate is sourced from PubChem (CID 102044797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).