4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid

C22H26O7 — CID 162956402

IUPAC4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
SMILESCCCCCCCc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O
InChIInChI=1S/C22H26O7/c1-3-4-5-6-7-8-14-10-16(12-18(25)20(14)21(26)27)29-22(28)19-13(2)9-15(23)11-17(19)24/h9-12,23-25H,3-8H2,1-2H3,(H,26,27)
InChIKeyROLBJWWAILRAHU-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.54
Rot. Bonds9

About 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid

4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid (PubChem CID 162956402) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
PubChem CID162956402
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
SMILESCCCCCCCc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O
InChIInChI=1S/C22H26O7/c1-3-4-5-6-7-8-14-10-16(12-18(25)20(14)21(26)27)29-22(28)19-13(2)9-15(23)11-17(19)24/h9-12,23-25H,3-8H2,1-2H3,(H,26,27)
InChIKeyROLBJWWAILRAHU-UHFFFAOYSA-N
XLogP4.54
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577
4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
CID 171356599
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
CID 162888567
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid?
The IUPAC name of 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid (CID 162956402) is 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid?
The canonical SMILES for 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid is CCCCCCCc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O.
What is the InChIKey of 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid?
The InChIKey is ROLBJWWAILRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-3-4-5-6-7-8-14-10-16(12-18(25)20(14)21(26)27)29-22(28)19-13(2)9-15(23)11-17(19)24/h9-12,23-25H,3-8H2,1-2H3,(H,26,27).
What are the key properties of 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid?
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid is sourced from PubChem (CID 162956402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).