dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate

C36H62O5 — CID 141134272

IUPACdioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
SMILESCCCCCCCCOC(=O)CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCCCCCCCC
InChIInChI=1S/C36H62O5/c1-9-11-13-15-17-19-23-40-32(37)22-21-29(34(39)41-24-20-18-16-14-12-10-2)25-28-26-30(35(3,4)5)33(38)31(27-28)36(6,7)8/h26-27,29,38H,9-25H2,1-8H3
InChIKeyBTKVQYCAUCVKDK-UHFFFAOYSA-N
MW574.89 g/mol
LogP9.73
Rot. Bonds20

About dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate

dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate (PubChem CID 141134272) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate.

Molecular Properties

Compound Namedioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
PubChem CID141134272
Molecular FormulaC36H62O5
Molecular Weight574.89 g/mol
Exact Mass574.46
IUPAC Namedioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
SMILESCCCCCCCCOC(=O)CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCCCCCCCC
InChIInChI=1S/C36H62O5/c1-9-11-13-15-17-19-23-40-32(37)22-21-29(34(39)41-24-20-18-16-14-12-10-2)25-28-26-30(35(3,4)5)33(38)31(27-28)36(6,7)8/h26-27,29,38H,9-25H2,1-8H3
InChIKeyBTKVQYCAUCVKDK-UHFFFAOYSA-N
XLogP9.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The IUPAC name of dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate (CID 141134272) is dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate.
What is the SMILES notation for dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The canonical SMILES for dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate is CCCCCCCCOC(=O)CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The InChIKey is BTKVQYCAUCVKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O5/c1-9-11-13-15-17-19-23-40-32(37)22-21-29(34(39)41-24-20-18-16-14-12-10-2)25-28-26-30(35(3,4)5)33(38)31(27-28)36(6,7)8/h26-27,29,38H,9-25H2,1-8H3.
What are the key properties of dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate has a molecular weight of 574.89 g/mol, XLogP of 9.73, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate is sourced from PubChem (CID 141134272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).