(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate

C79H142O3 — CID 21424405

IUPAC(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(=O)c2cc(CCCCCCCCCCCCCCC)c(O)c(CCCCCCCCCCCCCCC)c2)c(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C79H142O3/c1-5-9-13-17-21-25-29-33-35-37-41-43-47-51-55-59-63-72-67-68-77(73(69-72)64-60-56-52-48-44-42-38-36-34-30-26-22-18-14-10-6-2)82-79(81)76-70-74(65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)78(80)75(71-76)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4/h67-71,80H,5-66H2,1-4H3
InChIKeyXJVUULPNAICLHG-UHFFFAOYSA-N
MW1140.00 g/mol
LogP27.49
Rot. Bonds64

About (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate

(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate (PubChem CID 21424405) has the molecular formula C79H142O3 and a molecular weight of 1140.00 g/mol. Its IUPAC name is (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate.

Molecular Properties

Compound Name(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
PubChem CID21424405
Molecular FormulaC79H142O3
Molecular Weight1140.00 g/mol
Exact Mass1139.10
IUPAC Name(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(=O)c2cc(CCCCCCCCCCCCCCC)c(O)c(CCCCCCCCCCCCCCC)c2)c(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C79H142O3/c1-5-9-13-17-21-25-29-33-35-37-41-43-47-51-55-59-63-72-67-68-77(73(69-72)64-60-56-52-48-44-42-38-36-34-30-26-22-18-14-10-6-2)82-79(81)76-70-74(65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)78(80)75(71-76)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4/h67-71,80H,5-66H2,1-4H3
InChIKeyXJVUULPNAICLHG-UHFFFAOYSA-N
XLogP27.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.00
LogP ≤ 527.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
(2,4-didecylphenoxy)boronic acid
CID 157267410
(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 87421386
(2,4-dioctylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141284600
2-butyl-6-ethyl-4-pentylphenol
CID 66879170

Frequently Asked Questions

What is the IUPAC name of (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate?
The IUPAC name of (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate (CID 21424405) is (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate.
What is the SMILES notation for (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate?
The canonical SMILES for (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate is CCCCCCCCCCCCCCCCCCc1ccc(OC(=O)c2cc(CCCCCCCCCCCCCCC)c(O)c(CCCCCCCCCCCCCCC)c2)c(CCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate?
The InChIKey is XJVUULPNAICLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H142O3/c1-5-9-13-17-21-25-29-33-35-37-41-43-47-51-55-59-63-72-67-68-77(73(69-72)64-60-56-52-48-44-42-38-36-34-30-26-22-18-14-10-6-2)82-79(81)76-70-74(65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)78(80)75(71-76)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4/h67-71,80H,5-66H2,1-4H3.
What are the key properties of (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate?
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate has a molecular weight of 1140.00 g/mol, XLogP of 27.49, 64 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate is sourced from PubChem (CID 21424405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).