3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate

C62H102O5 — CID 159469767

IUPAC3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate
SMILESCCCCCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Oc1c(C(C)(C)C)cc(CC)cc1C(C)(C)C.COc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C51H86O3.C11H16O2/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-40(33-39-36-41(48(3,4)5)45(52)42(37-39)49(6,7)8)47(53)54-46-43(50(9,10)11)34-38(16-2)35-44(46)51(12,13)14;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h34-37,40,52H,15-33H2,1-14H3;5-7,12H,1-4H3
InChIKeyLVQQQSBHYWLZQF-UHFFFAOYSA-N
MW927.49 g/mol
LogP18.26
Rot. Bonds23

About 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate

3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate (PubChem CID 159469767) has the molecular formula C62H102O5 and a molecular weight of 927.49 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate.

Molecular Properties

Compound Name3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate
PubChem CID159469767
Molecular FormulaC62H102O5
Molecular Weight927.49 g/mol
Exact Mass926.77
IUPAC Name3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate
SMILESCCCCCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Oc1c(C(C)(C)C)cc(CC)cc1C(C)(C)C.COc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C51H86O3.C11H16O2/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-40(33-39-36-41(48(3,4)5)45(52)42(37-39)49(6,7)8)47(53)54-46-43(50(9,10)11)34-38(16-2)35-44(46)51(12,13)14;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h34-37,40,52H,15-33H2,1-14H3;5-7,12H,1-4H3
InChIKeyLVQQQSBHYWLZQF-UHFFFAOYSA-N
XLogP18.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.49
LogP ≤ 518.26
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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate?
The IUPAC name of 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate (CID 159469767) is 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate.
What is the SMILES notation for 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate?
The canonical SMILES for 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate is CCCCCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Oc1c(C(C)(C)C)cc(CC)cc1C(C)(C)C.COc1ccc(O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate?
The InChIKey is LVQQQSBHYWLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H86O3.C11H16O2/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-40(33-39-36-41(48(3,4)5)45(52)42(37-39)49(6,7)8)47(53)54-46-43(50(9,10)11)34-38(16-2)35-44(46)51(12,13)14;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h34-37,40,52H,15-33H2,1-14H3;5-7,12H,1-4H3.
What are the key properties of 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate?
3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate has a molecular weight of 927.49 g/mol, XLogP of 18.26, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate is sourced from PubChem (CID 159469767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).