3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid

C12H14O6 — CID 121016138

IUPAC3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCC(=O)O
InChIInChI=1S/C12H14O6/c1-17-10-6-8(3-5-11(13)14)2-4-9(10)18-7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyNTNCFUXPZOABPH-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.18
Rot. Bonds7

About 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid

3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid (PubChem CID 121016138) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
PubChem CID121016138
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCC(=O)O
InChIInChI=1S/C12H14O6/c1-17-10-6-8(3-5-11(13)14)2-4-9(10)18-7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyNTNCFUXPZOABPH-UHFFFAOYSA-N
XLogP1.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid
CID 102499941
sodium;hydride;2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]phenoxy]acetic acid
CID 173335961
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-[3-(3-methoxy-4-propoxyphenyl)propanoylamino]acetic acid
CID 92924035
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
CID 161403308

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid (CID 121016138) is 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)ccc1OCC(=O)O.
What is the InChIKey of 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid?
The InChIKey is NTNCFUXPZOABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-10-6-8(3-5-11(13)14)2-4-9(10)18-7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid?
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 121016138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).