3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid

C13H18O5 — CID 12617565

IUPAC3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
SMILESCOc1c(C)ccc(C(C)(O)CC(=O)O)c1OC
InChIInChI=1S/C13H18O5/c1-8-5-6-9(12(18-4)11(8)17-3)13(2,16)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15)
InChIKeySOXSNUNKLVCIRD-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.69
Rot. Bonds5

About 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid

3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid (PubChem CID 12617565) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
PubChem CID12617565
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
SMILESCOc1c(C)ccc(C(C)(O)CC(=O)O)c1OC
InChIInChI=1S/C13H18O5/c1-8-5-6-9(12(18-4)11(8)17-3)13(2,16)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15)
InChIKeySOXSNUNKLVCIRD-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
CID 117417739
ethyl 2-(2-methoxy-3,4-dimethylphenyl)-2-methylpropanoate
CID 103434200
3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 82291925
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548
2-(3-methoxy-2,4-dimethylphenyl)-2-methylpropan-1-ol
CID 117297885
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420
3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
CID 117415569
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
ethyl 2-(2-methoxy-3-methylphenyl)-2-methylpropanoate
CID 105497849

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid?
The IUPAC name of 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid (CID 12617565) is 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid?
The canonical SMILES for 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid is COc1c(C)ccc(C(C)(O)CC(=O)O)c1OC.
What is the InChIKey of 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid?
The InChIKey is SOXSNUNKLVCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-5-6-9(12(18-4)11(8)17-3)13(2,16)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid?
3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 12617565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).