3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid

C16H12O6 — CID 46887017

IUPAC3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid
SMILESCc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O
InChIInChI=1S/C16H12O6/c1-8-3-2-4-11(18)13(8)15(20)14-10(7-17)5-9(16(21)22)6-12(14)19/h2-7,18-19H,1H3,(H,21,22)
InChIKeyFEYMFYAYPJQSKZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.15
Rot. Bonds4

About 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid

3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid (PubChem CID 46887017) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid.

Molecular Properties

Compound Name3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid
PubChem CID46887017
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid
SMILESCc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O
InChIInChI=1S/C16H12O6/c1-8-3-2-4-11(18)13(8)15(20)14-10(7-17)5-9(16(21)22)6-12(14)19/h2-7,18-19H,1H3,(H,21,22)
InChIKeyFEYMFYAYPJQSKZ-UHFFFAOYSA-N
XLogP2.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid?
The IUPAC name of 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid (CID 46887017) is 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid.
What is the SMILES notation for 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid?
The canonical SMILES for 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid is Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O.
What is the InChIKey of 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid?
The InChIKey is FEYMFYAYPJQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-8-3-2-4-11(18)13(8)15(20)14-10(7-17)5-9(16(21)22)6-12(14)19/h2-7,18-19H,1H3,(H,21,22).
What are the key properties of 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid?
3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-hydroxy-4-(2-hydroxy-6-methylbenzoyl)benzoic acid is sourced from PubChem (CID 46887017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).