2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid

C12H14O6 — CID 117388428

IUPAC2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(C)C(=O)O)c(O)cc1OC
InChIInChI=1S/C12H14O6/c1-6(11(14)15)7-4-8(12(16)18-3)10(17-2)5-9(7)13/h4-6,13H,1-3H3,(H,14,15)
InChIKeyDCBIOZWRXNEXQG-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.38
Rot. Bonds4

About 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid

2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid (PubChem CID 117388428) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
PubChem CID117388428
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(C)C(=O)O)c(O)cc1OC
InChIInChI=1S/C12H14O6/c1-6(11(14)15)7-4-8(12(16)18-3)10(17-2)5-9(7)13/h4-6,13H,1-3H3,(H,14,15)
InChIKeyDCBIOZWRXNEXQG-UHFFFAOYSA-N
XLogP1.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464
2-(2-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117300178
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591
2-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84789679
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
2-(2,5-dihydroxy-4-methylphenyl)propanoic acid
CID 23177136
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid (CID 117388428) is 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid is COC(=O)c1cc(C(C)C(=O)O)c(O)cc1OC.
What is the InChIKey of 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid?
The InChIKey is DCBIOZWRXNEXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-6(11(14)15)7-4-8(12(16)18-3)10(17-2)5-9(7)13/h4-6,13H,1-3H3,(H,14,15).
What are the key properties of 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid?
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 117388428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).