(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate

C22H28O5 — CID 139587132

IUPAC(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCCCc1cc(O)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1
InChIInChI=1S/C22H28O5/c1-4-6-7-9-15-10-17(23)13-19(11-15)27-22(25)21-16(8-5-2)12-18(26-3)14-20(21)24/h10-14,23-24H,4-9H2,1-3H3
InChIKeyMWIZCESHZVQTKX-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.01
Rot. Bonds9

About (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate

(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate (PubChem CID 139587132) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
PubChem CID139587132
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCCCc1cc(O)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1
InChIInChI=1S/C22H28O5/c1-4-6-7-9-15-10-17(23)13-19(11-15)27-22(25)21-16(8-5-2)12-18(26-3)14-20(21)24/h10-14,23-24H,4-9H2,1-3H3
InChIKeyMWIZCESHZVQTKX-UHFFFAOYSA-N
XLogP5.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
3-butyl-5-methoxyphenol
CID 12836529
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423
[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 (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The IUPAC name of (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate (CID 139587132) is (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate.
What is the SMILES notation for (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The canonical SMILES for (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate is CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1.
What is the InChIKey of (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The InChIKey is MWIZCESHZVQTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-4-6-7-9-15-10-17(23)13-19(11-15)27-22(25)21-16(8-5-2)12-18(26-3)14-20(21)24/h10-14,23-24H,4-9H2,1-3H3.
What are the key properties of (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate has a molecular weight of 372.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate is sourced from PubChem (CID 139587132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).