[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

C77H116O12 — CID 19968743

IUPAC[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
SMILESCC(C)(C)c1cc(CCCC(=O)OCC(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C77H116O12/c1-69(2,3)53-37-49(38-54(65(53)82)70(4,5)6)29-25-33-61(78)86-45-77(46-87-62(79)34-26-30-50-39-55(71(7,8)9)66(83)56(40-50)72(10,11)12,47-88-63(80)35-27-31-51-41-57(73(13,14)15)67(84)58(42-51)74(16,17)18)48-89-64(81)36-28-32-52-43-59(75(19,20)21)68(85)60(44-52)76(22,23)24/h37-44,82-85H,25-36,45-48H2,1-24H3
InChIKeyZXUHVRKORVKBFK-UHFFFAOYSA-N
MW1233.76 g/mol
LogP17.44
Rot. Bonds24

About [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 19968743) has the molecular formula C77H116O12 and a molecular weight of 1233.76 g/mol. Its IUPAC name is [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
PubChem CID19968743
Molecular FormulaC77H116O12
Molecular Weight1233.76 g/mol
Exact Mass1232.85
IUPAC Name[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
SMILESCC(C)(C)c1cc(CCCC(=O)OCC(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C77H116O12/c1-69(2,3)53-37-49(38-54(65(53)82)70(4,5)6)29-25-33-61(78)86-45-77(46-87-62(79)34-26-30-50-39-55(71(7,8)9)66(83)56(40-50)72(10,11)12,47-88-63(80)35-27-31-51-41-57(73(13,14)15)67(84)58(42-51)74(16,17)18)48-89-64(81)36-28-32-52-43-59(75(19,20)21)68(85)60(44-52)76(22,23)24/h37-44,82-85H,25-36,45-48H2,1-24H3
InChIKeyZXUHVRKORVKBFK-UHFFFAOYSA-N
XLogP17.44
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.76
LogP ≤ 517.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 89069906
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 59264304
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxymethoxymethyl]-3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87691689
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[3-[6-(3,5-diethyl-4-hydroxyphenyl)hexanoyloxy]-2,2-bis[6-(3,5-diethyl-4-hydroxyphenyl)hexanoyloxymethyl]propyl] 6-(3,5-diethyl-4-hydroxyphenyl)hexanoate
CID 20544401
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (CID 19968743) is [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is CC(C)(C)c1cc(CCCC(=O)OCC(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is ZXUHVRKORVKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H116O12/c1-69(2,3)53-37-49(38-54(65(53)82)70(4,5)6)29-25-33-61(78)86-45-77(46-87-62(79)34-26-30-50-39-55(71(7,8)9)66(83)56(40-50)72(10,11)12,47-88-63(80)35-27-31-51-41-57(73(13,14)15)67(84)58(42-51)74(16,17)18)48-89-64(81)36-28-32-52-43-59(75(19,20)21)68(85)60(44-52)76(22,23)24/h37-44,82-85H,25-36,45-48H2,1-24H3.
What are the key properties of [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 1233.76 g/mol, XLogP of 17.44, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 19968743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).