2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid

C13H12O10 — CID 56974198

IUPAC2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
SMILESO=Cc1c(OCC(=O)O)cc(OCC(=O)O)cc1OCC(=O)O
InChIInChI=1S/C13H12O10/c14-3-8-9(22-5-12(17)18)1-7(21-4-11(15)16)2-10(8)23-6-13(19)20/h1-3H,4-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRJDISMZLYCAFCX-UHFFFAOYSA-N
MW328.23 g/mol
LogP-0.11
Rot. Bonds10

About 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid

2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid (PubChem CID 56974198) has the molecular formula C13H12O10 and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
PubChem CID56974198
Molecular FormulaC13H12O10
Molecular Weight328.23 g/mol
Exact Mass328.04
IUPAC Name2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
SMILESO=Cc1c(OCC(=O)O)cc(OCC(=O)O)cc1OCC(=O)O
InChIInChI=1S/C13H12O10/c14-3-8-9(22-5-12(17)18)1-7(21-4-11(15)16)2-10(8)23-6-13(19)20/h1-3H,4-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRJDISMZLYCAFCX-UHFFFAOYSA-N
XLogP-0.11
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
CID 57316447
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-(5-formyl-6-hydroxynaphthalen-2-yl)oxyacetic acid
CID 88947014
2-[2,5-bis(carboxymethoxy)-4-(carboxymethyl)phenyl]acetic acid
CID 90901057
2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
CID 87259258
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
CID 122375975
2-(5-chlorooxy-2-methylphenoxy)acetic acid
CID 159849914
chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine
CID 158283512
2-[5-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetic acid
CID 677583
2-phenoxyacetic acid;titanium
CID 174896747
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid?
The IUPAC name of 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid (CID 56974198) is 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid?
The canonical SMILES for 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid is O=Cc1c(OCC(=O)O)cc(OCC(=O)O)cc1OCC(=O)O.
What is the InChIKey of 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid?
The InChIKey is RJDISMZLYCAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O10/c14-3-8-9(22-5-12(17)18)1-7(21-4-11(15)16)2-10(8)23-6-13(19)20/h1-3H,4-6H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid?
2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid has a molecular weight of 328.23 g/mol, XLogP of -0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid is sourced from PubChem (CID 56974198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).