(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C59H86O6 — CID 87998164

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(OC(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C59H86O6/c1-51(2,3)38-25-34(26-39(47(38)61)52(4,5)6)59(35-27-40(53(7,8)9)48(62)41(28-35)54(10,11)12,36-29-42(55(13,14)15)49(63)43(30-36)56(16,17)18)33-46(60)65-37-31-44(57(19,20)21)50(64)45(32-37)58(22,23)24/h25-32,61-64H,33H2,1-24H3
InChIKeyKBKQUCFOFVUACU-UHFFFAOYSA-N
MW891.33 g/mol
LogP15.22
Rot. Bonds6

About (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87998164) has the molecular formula C59H86O6 and a molecular weight of 891.33 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87998164
Molecular FormulaC59H86O6
Molecular Weight891.33 g/mol
Exact Mass890.64
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(OC(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C59H86O6/c1-51(2,3)38-25-34(26-39(47(38)61)52(4,5)6)59(35-27-40(53(7,8)9)48(62)41(28-35)54(10,11)12,36-29-42(55(13,14)15)49(63)43(30-36)56(16,17)18)33-46(60)65-37-31-44(57(19,20)21)50(64)45(32-37)58(22,23)24/h25-32,61-64H,33H2,1-24H3
InChIKeyKBKQUCFOFVUACU-UHFFFAOYSA-N
XLogP15.22
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.33
LogP ≤ 515.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
CID 90121137
tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate
CID 54183773
2,6-ditert-butyl-4-propanoyloxybenzoic acid
CID 174389160
(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87998164) is (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(OC(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is KBKQUCFOFVUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86O6/c1-51(2,3)38-25-34(26-39(47(38)61)52(4,5)6)59(35-27-40(53(7,8)9)48(62)41(28-35)54(10,11)12,36-29-42(55(13,14)15)49(63)43(30-36)56(16,17)18)33-46(60)65-37-31-44(57(19,20)21)50(64)45(32-37)58(22,23)24/h25-32,61-64H,33H2,1-24H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 891.33 g/mol, XLogP of 15.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87998164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).