3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid

C12H14O6 — CID 118813661

IUPAC3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(O)C(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C12H14O6/c1-18-8-3-4-9(11(15)12(16)17)7(6-8)2-5-10(13)14/h3-4,6,11,15H,2,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyWVGPLOMFUFQYDU-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.83
Rot. Bonds6

About 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid

3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid (PubChem CID 118813661) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
PubChem CID118813661
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(O)C(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C12H14O6/c1-18-8-3-4-9(11(15)12(16)17)7(6-8)2-5-10(13)14/h3-4,6,11,15H,2,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyWVGPLOMFUFQYDU-UHFFFAOYSA-N
XLogP0.83
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
3-[2-[carboxy(hydroxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 118813803
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid (CID 118813661) is 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid is COc1ccc(C(O)C(=O)O)c(CCC(=O)O)c1.
What is the InChIKey of 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid?
The InChIKey is WVGPLOMFUFQYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-18-8-3-4-9(11(15)12(16)17)7(6-8)2-5-10(13)14/h3-4,6,11,15H,2,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid?
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 118813661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).