4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid

C18H22O12 — CID 23524660

IUPAC4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid
SMILESO=C(O)CCOCOc1cc(OCOCCC(=O)O)cc(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H22O12/c19-15(20)1-2-18(25)30-14-8-12(28-10-26-5-3-16(21)22)7-13(9-14)29-11-27-6-4-17(23)24/h7-9H,1-6,10-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMVBINWSQLGGRGE-UHFFFAOYSA-N
MW430.36 g/mol
LogP1.11
Rot. Bonds16

About 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid

4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid (PubChem CID 23524660) has the molecular formula C18H22O12 and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid
PubChem CID23524660
Molecular FormulaC18H22O12
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid
SMILESO=C(O)CCOCOc1cc(OCOCCC(=O)O)cc(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H22O12/c19-15(20)1-2-18(25)30-14-8-12(28-10-26-5-3-16(21)22)7-13(9-14)29-11-27-6-4-17(23)24/h7-9H,1-6,10-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMVBINWSQLGGRGE-UHFFFAOYSA-N
XLogP1.11
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate
CID 11281202
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
CID 19348973

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid (CID 23524660) is 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid is O=C(O)CCOCOc1cc(OCOCCC(=O)O)cc(OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid?
The InChIKey is MVBINWSQLGGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O12/c19-15(20)1-2-18(25)30-14-8-12(28-10-26-5-3-16(21)22)7-13(9-14)29-11-27-6-4-17(23)24/h7-9H,1-6,10-11H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid?
4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid has a molecular weight of 430.36 g/mol, XLogP of 1.11, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-carboxyethoxymethoxy)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 23524660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).