4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid

C16H14O9 — CID 44523125

IUPAC4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCOCOc2ccc(C(=O)O)c(O)c2)cc1O
InChIInChI=1S/C16H14O9/c17-13-5-9(1-3-11(13)15(19)20)24-7-23-8-25-10-2-4-12(16(21)22)14(18)6-10/h1-6,17-18H,7-8H2,(H,19,20)(H,21,22)
InChIKeyVAHYAKVBBBGKMC-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.88
Rot. Bonds8

About 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid

4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid (PubChem CID 44523125) has the molecular formula C16H14O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid
PubChem CID44523125
Molecular FormulaC16H14O9
Molecular Weight350.28 g/mol
Exact Mass350.06
IUPAC Name4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCOCOc2ccc(C(=O)O)c(O)c2)cc1O
InChIInChI=1S/C16H14O9/c17-13-5-9(1-3-11(13)15(19)20)24-7-23-8-25-10-2-4-12(16(21)22)14(18)6-10/h1-6,17-18H,7-8H2,(H,19,20)(H,21,22)
InChIKeyVAHYAKVBBBGKMC-UHFFFAOYSA-N
XLogP1.88
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid (CID 44523125) is 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OCOCOc2ccc(C(=O)O)c(O)c2)cc1O.
What is the InChIKey of 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid?
The InChIKey is VAHYAKVBBBGKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9/c17-13-5-9(1-3-11(13)15(19)20)24-7-23-8-25-10-2-4-12(16(21)22)14(18)6-10/h1-6,17-18H,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid?
4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid has a molecular weight of 350.28 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 44523125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).