3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid

C13H16O6 — CID 117424095

IUPAC3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
SMILESCOC(=O)c1cc(CC(C)C(=O)O)c(OC)cc1O
InChIInChI=1S/C13H16O6/c1-7(12(15)16)4-8-5-9(13(17)19-3)10(14)6-11(8)18-2/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeyKKBACAZKIMNKFL-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.45
Rot. Bonds5

About 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid

3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid (PubChem CID 117424095) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
PubChem CID117424095
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
SMILESCOC(=O)c1cc(CC(C)C(=O)O)c(OC)cc1O
InChIInChI=1S/C13H16O6/c1-7(12(15)16)4-8-5-9(13(17)19-3)10(14)6-11(8)18-2/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeyKKBACAZKIMNKFL-UHFFFAOYSA-N
XLogP1.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
methyl 2-hydroxy-4-methoxy-5-(piperidin-4-ylmethyl)benzoate
CID 117447967
methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid (CID 117424095) is 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid is COC(=O)c1cc(CC(C)C(=O)O)c(OC)cc1O.
What is the InChIKey of 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid?
The InChIKey is KKBACAZKIMNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(12(15)16)4-8-5-9(13(17)19-3)10(14)6-11(8)18-2/h5-7,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid?
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117424095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).