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

C12H14O5 — CID 70160965

IUPAC3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(C(O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H14O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-7,10,13H,1-2H3,(H,14,15)
InChIKeyGPCNSLBEDKBJMK-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.23
Rot. Bonds4

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

3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid (PubChem CID 70160965) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
PubChem CID70160965
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(C(O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H14O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-7,10,13H,1-2H3,(H,14,15)
InChIKeyGPCNSLBEDKBJMK-UHFFFAOYSA-N
XLogP1.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 59245023
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid (CID 70160965) is 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid is COC(=O)c1ccc(C(O)C(C)C(=O)O)cc1.
What is the InChIKey of 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid?
The InChIKey is GPCNSLBEDKBJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-7,10,13H,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid?
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 70160965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).