4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid

C16H14O6 — CID 58925394

IUPAC4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(OC=O)c(O)cc1-c1cc(O)c(C(=O)O)cc1C
InChIInChI=1S/C16H14O6/c1-8-3-12(16(20)21)13(18)5-10(8)11-6-14(19)15(22-7-17)4-9(11)2/h3-7,18-19H,1-2H3,(H,20,21)
InChIKeyIOABMZWYOLSPSW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.62
Rot. Bonds4

About 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid

4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid (PubChem CID 58925394) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid
PubChem CID58925394
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(OC=O)c(O)cc1-c1cc(O)c(C(=O)O)cc1C
InChIInChI=1S/C16H14O6/c1-8-3-12(16(20)21)13(18)5-10(8)11-6-14(19)15(22-7-17)4-9(11)2/h3-7,18-19H,1-2H3,(H,20,21)
InChIKeyIOABMZWYOLSPSW-UHFFFAOYSA-N
XLogP2.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.62
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 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid (CID 58925394) is 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid is Cc1cc(OC=O)c(O)cc1-c1cc(O)c(C(=O)O)cc1C.
What is the InChIKey of 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid?
The InChIKey is IOABMZWYOLSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-8-3-12(16(20)21)13(18)5-10(8)11-6-14(19)15(22-7-17)4-9(11)2/h3-7,18-19H,1-2H3,(H,20,21).
What are the key properties of 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid?
4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 58925394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).