dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate

C54H98O5 — CID 154273121

IUPACdioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H98O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-58-51(56)48(44-46-43-47(53(3,4)5)45-49(50(46)55)54(6,7)8)52(57)59-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45,48,55H,9-42,44H2,1-8H3
InChIKeyIRZOCCHZTMWKII-UHFFFAOYSA-N
MW827.37 g/mol
LogP16.76
Rot. Bonds38

About dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate

dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate (PubChem CID 154273121) has the molecular formula C54H98O5 and a molecular weight of 827.37 g/mol. Its IUPAC name is dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
PubChem CID154273121
Molecular FormulaC54H98O5
Molecular Weight827.37 g/mol
Exact Mass826.74
IUPAC Namedioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H98O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-58-51(56)48(44-46-43-47(53(3,4)5)45-49(50(46)55)54(6,7)8)52(57)59-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45,48,55H,9-42,44H2,1-8H3
InChIKeyIRZOCCHZTMWKII-UHFFFAOYSA-N
XLogP16.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.37
LogP ≤ 516.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
CID 175314095
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate
CID 170597928
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272

Frequently Asked Questions

What is the IUPAC name of dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate (CID 154273121) is dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate?
The InChIKey is IRZOCCHZTMWKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-58-51(56)48(44-46-43-47(53(3,4)5)45-49(50(46)55)54(6,7)8)52(57)59-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45,48,55H,9-42,44H2,1-8H3.
What are the key properties of dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate?
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate has a molecular weight of 827.37 g/mol, XLogP of 16.76, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 154273121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).