4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid

C15H12O5 — CID 591010

IUPAC4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H12O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8,13,16H,(H,17,18)(H,19,20)
InChIKeyNMAYQOHIMPTMGC-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.16
Rot. Bonds4

About 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid

4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid (PubChem CID 591010) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid
PubChem CID591010
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H12O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8,13,16H,(H,17,18)(H,19,20)
InChIKeyNMAYQOHIMPTMGC-UHFFFAOYSA-N
XLogP2.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid?
The IUPAC name of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid (CID 591010) is 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid.
What is the SMILES notation for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid?
The canonical SMILES for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid is O=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid?
The InChIKey is NMAYQOHIMPTMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8,13,16H,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid?
4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid is sourced from PubChem (CID 591010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).