(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate

C29H42O3 — CID 66825236

IUPAC(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
SMILESCCCCc1ccc(OC(=O)c2cc(CCCC)c(O)c(CCCC)c2)c(CCCC)c1
InChIInChI=1S/C29H42O3/c1-5-9-13-22-17-18-27(23(19-22)14-10-6-2)32-29(31)26-20-24(15-11-7-3)28(30)25(21-26)16-12-8-4/h17-21,30H,5-16H2,1-4H3
InChIKeyWLRVLOGZJURAPY-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.98
Rot. Bonds14

About (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate

(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate (PubChem CID 66825236) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
PubChem CID66825236
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
SMILESCCCCc1ccc(OC(=O)c2cc(CCCC)c(O)c(CCCC)c2)c(CCCC)c1
InChIInChI=1S/C29H42O3/c1-5-9-13-22-17-18-27(23(19-22)14-10-6-2)32-29(31)26-20-24(15-11-7-3)28(30)25(21-26)16-12-8-4/h17-21,30H,5-16H2,1-4H3
InChIKeyWLRVLOGZJURAPY-UHFFFAOYSA-N
XLogP7.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(2-butyl-4-methylphenyl) benzoate
CID 70578345
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 151109024
2-butyl-6-ethyl-4-pentylphenol
CID 66879170

Frequently Asked Questions

What is the IUPAC name of (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate?
The IUPAC name of (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate (CID 66825236) is (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate.
What is the SMILES notation for (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate?
The canonical SMILES for (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate is CCCCc1ccc(OC(=O)c2cc(CCCC)c(O)c(CCCC)c2)c(CCCC)c1.
What is the InChIKey of (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate?
The InChIKey is WLRVLOGZJURAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-5-9-13-22-17-18-27(23(19-22)14-10-6-2)32-29(31)26-20-24(15-11-7-3)28(30)25(21-26)16-12-8-4/h17-21,30H,5-16H2,1-4H3.
What are the key properties of (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate?
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate has a molecular weight of 438.65 g/mol, XLogP of 7.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate is sourced from PubChem (CID 66825236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).