methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate

C13H16O5 — CID 171864392

IUPACmethyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C(C)=O)c(C)c1
InChIInChI=1S/C13H16O5/c1-7-6-9(4-5-10(7)8(2)14)11(15)12(16)13(17)18-3/h4-6,11-12,15-16H,1-3H3
InChIKeyFDSCTSHCVLJMIC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.76
Rot. Bonds4

About methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate

methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171864392) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
PubChem CID171864392
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C(C)=O)c(C)c1
InChIInChI=1S/C13H16O5/c1-7-6-9(4-5-10(7)8(2)14)11(15)12(16)13(17)18-3/h4-6,11-12,15-16H,1-3H3
InChIKeyFDSCTSHCVLJMIC-UHFFFAOYSA-N
XLogP0.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
CID 170818179
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate (CID 171864392) is methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(C(C)=O)c(C)c1.
What is the InChIKey of methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is FDSCTSHCVLJMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-6-9(4-5-10(7)8(2)14)11(15)12(16)13(17)18-3/h4-6,11-12,15-16H,1-3H3.
What are the key properties of methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 252.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).