2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid

C11H10O7 — CID 57316447

IUPAC2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
SMILESO=Cc1cc(OCC(=O)O)cc(OCC(=O)O)c1
InChIInChI=1S/C11H10O7/c12-4-7-1-8(17-5-10(13)14)3-9(2-7)18-6-11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyNCBSHUKPDGNMIL-UHFFFAOYSA-N
MW254.19 g/mol
LogP0.43
Rot. Bonds7

About 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid

2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid (PubChem CID 57316447) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
PubChem CID57316447
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
SMILESO=Cc1cc(OCC(=O)O)cc(OCC(=O)O)c1
InChIInChI=1S/C11H10O7/c12-4-7-1-8(17-5-10(13)14)3-9(2-7)18-6-11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyNCBSHUKPDGNMIL-UHFFFAOYSA-N
XLogP0.43
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
CID 56974198
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783
(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-formylphenoxy]icosa-9,12-dienoic acid
CID 154406335
2-(3-ethenyl-5-octoxyphenoxy)acetic acid
CID 101382750
2-(2-bromo-4-formyl-6-iodophenoxy)acetic acid
CID 4763787
methyl 2-(3-bromo-5-formylphenoxy)acetate
CID 144883956
3,5-bis(2-aminoethoxy)benzaldehyde
CID 89220527
2-(3-methoxy-5-methylphenoxy)acetic acid
CID 55264388
4-aminophenol;2-(4-formylphenoxy)acetic acid
CID 88661366
2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
CID 87259258
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid?
The IUPAC name of 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid (CID 57316447) is 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid?
The canonical SMILES for 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid is O=Cc1cc(OCC(=O)O)cc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid?
The InChIKey is NCBSHUKPDGNMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7/c12-4-7-1-8(17-5-10(13)14)3-9(2-7)18-6-11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid?
2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid has a molecular weight of 254.19 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid is sourced from PubChem (CID 57316447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).