5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

C17H16O6 — CID 17413

IUPAC5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyUPLNCYRSCVJILM-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.70
Rot. Bonds4

About 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 17413) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID17413
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyUPLNCYRSCVJILM-UHFFFAOYSA-N
XLogP2.70
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid (CID 17413) is 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid is Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is UPLNCYRSCVJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 17413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).