3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid

C12H14O6 — CID 170824518

IUPAC3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)C(=O)O
InChIInChI=1S/C12H14O6/c1-6(13)7-3-4-9(18-2)8(5-7)10(14)11(15)12(16)17/h3-5,10-11,14-15H,1-2H3,(H,16,17)
InChIKeyZENPKYLDJSRPKZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.38
Rot. Bonds5

About 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid

3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824518) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824518
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)C(=O)O
InChIInChI=1S/C12H14O6/c1-6(13)7-3-4-9(18-2)8(5-7)10(14)11(15)12(16)17/h3-5,10-11,14-15H,1-2H3,(H,16,17)
InChIKeyZENPKYLDJSRPKZ-UHFFFAOYSA-N
XLogP0.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone
CID 138505132
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 135740936
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid (CID 170824518) is 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid is COc1ccc(C(C)=O)cc1C(O)C(O)C(=O)O.
What is the InChIKey of 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is ZENPKYLDJSRPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-6(13)7-3-4-9(18-2)8(5-7)10(14)11(15)12(16)17/h3-5,10-11,14-15H,1-2H3,(H,16,17).
What are the key properties of 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid?
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).