[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate

C71H122O7 — CID 175426052

IUPAC[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)c(OC(=O)Oc2c(C(C)(C)C)cc(OC(=O)CCCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C71H122O7/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63(72)75-57-53-59(68(3,4)5)65(60(54-57)69(6,7)8)77-67(74)78-66-61(70(9,10)11)55-58(56-62(66)71(12,13)14)76-64(73)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3
InChIKeyDHJCLYLRUAQSJQ-UHFFFAOYSA-N
MW1087.75 g/mol
LogP23.13
Rot. Bonds42

About [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate

[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate (PubChem CID 175426052) has the molecular formula C71H122O7 and a molecular weight of 1087.75 g/mol. Its IUPAC name is [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate.

Molecular Properties

Compound Name[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
PubChem CID175426052
Molecular FormulaC71H122O7
Molecular Weight1087.75 g/mol
Exact Mass1086.92
IUPAC Name[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)c(OC(=O)Oc2c(C(C)(C)C)cc(OC(=O)CCCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C71H122O7/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63(72)75-57-53-59(68(3,4)5)65(60(54-57)69(6,7)8)77-67(74)78-66-61(70(9,10)11)55-58(56-62(66)71(12,13)14)76-64(73)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3
InChIKeyDHJCLYLRUAQSJQ-UHFFFAOYSA-N
XLogP23.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.75
LogP ≤ 523.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
CID 87081826
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967

Frequently Asked Questions

What is the IUPAC name of [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate?
The IUPAC name of [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate (CID 175426052) is [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate.
What is the SMILES notation for [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate?
The canonical SMILES for [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)c(OC(=O)Oc2c(C(C)(C)C)cc(OC(=O)CCCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate?
The InChIKey is DHJCLYLRUAQSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H122O7/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63(72)75-57-53-59(68(3,4)5)65(60(54-57)69(6,7)8)77-67(74)78-66-61(70(9,10)11)55-58(56-62(66)71(12,13)14)76-64(73)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3.
What are the key properties of [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate?
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate has a molecular weight of 1087.75 g/mol, XLogP of 23.13, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate is sourced from PubChem (CID 175426052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).