2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate

C53H86O10 — CID 87081826

IUPAC2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C53H86O10/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-45(54)61-35-40(60-37-47(56)63-39-32-43(52(8,9)10)49(58)44(33-39)53(11,12)13)34-59-36-46(55)62-38-30-41(50(2,3)4)48(57)42(31-38)51(5,6)7/h30-33,40,57-58H,14-29,34-37H2,1-13H3
InChIKeyJITYGLQOZKXYLG-UHFFFAOYSA-N
MW883.26 g/mol
LogP13.01
Rot. Bonds27

About 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate

2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate (PubChem CID 87081826) has the molecular formula C53H86O10 and a molecular weight of 883.26 g/mol. Its IUPAC name is 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate.

Molecular Properties

Compound Name2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
PubChem CID87081826
Molecular FormulaC53H86O10
Molecular Weight883.26 g/mol
Exact Mass882.62
IUPAC Name2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C53H86O10/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-45(54)61-35-40(60-37-47(56)63-39-32-43(52(8,9)10)49(58)44(33-39)53(11,12)13)34-59-36-46(55)62-38-30-41(50(2,3)4)48(57)42(31-38)51(5,6)7/h30-33,40,57-58H,14-29,34-37H2,1-13H3
InChIKeyJITYGLQOZKXYLG-UHFFFAOYSA-N
XLogP13.01
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.26
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101147997
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
(4-hydroxy-3,5-diphenylphenyl) octanoate
CID 151179721
2,3-didecoxypropyl decanoate
CID 87344729

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate?
The IUPAC name of 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate (CID 87081826) is 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate.
What is the SMILES notation for 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate?
The canonical SMILES for 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate?
The InChIKey is JITYGLQOZKXYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86O10/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-45(54)61-35-40(60-37-47(56)63-39-32-43(52(8,9)10)49(58)44(33-39)53(11,12)13)34-59-36-46(55)62-38-30-41(50(2,3)4)48(57)42(31-38)51(5,6)7/h30-33,40,57-58H,14-29,34-37H2,1-13H3.
What are the key properties of 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate?
2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate has a molecular weight of 883.26 g/mol, XLogP of 13.01, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate is sourced from PubChem (CID 87081826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).