[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate

C88H124O9 — CID 139753304

IUPAC[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCCCCc1cc(C(C)CC(c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)cc(C)c1OC(=O)CC(c1ccc(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C88H124O9/c1-26-29-32-61-45-64(41-55(5)80(61)95-77(92)51-68(83(8,9)10)58-35-38-74(89)71(48-58)86(17,18)19)54(4)44-67(65-42-56(6)81(62(46-65)33-30-27-2)96-78(93)52-69(84(11,12)13)59-36-39-75(90)72(49-59)87(20,21)22)66-43-57(7)82(63(47-66)34-31-28-3)97-79(94)53-70(85(14,15)16)60-37-40-76(91)73(50-60)88(23,24)25/h35-43,45-50,54,67-70,89-91H,26-34,44,51-53H2,1-25H3
InChIKeyUQCXDMUTTHOMCJ-UHFFFAOYSA-N
MW1325.95 g/mol
LogP23.35
Rot. Bonds26

About [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate

[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate (PubChem CID 139753304) has the molecular formula C88H124O9 and a molecular weight of 1325.95 g/mol. Its IUPAC name is [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate
PubChem CID139753304
Molecular FormulaC88H124O9
Molecular Weight1325.95 g/mol
Exact Mass1324.92
IUPAC Name[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCCCCc1cc(C(C)CC(c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)cc(C)c1OC(=O)CC(c1ccc(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C88H124O9/c1-26-29-32-61-45-64(41-55(5)80(61)95-77(92)51-68(83(8,9)10)58-35-38-74(89)71(48-58)86(17,18)19)54(4)44-67(65-42-56(6)81(62(46-65)33-30-27-2)96-78(93)52-69(84(11,12)13)59-36-39-75(90)72(49-59)87(20,21)22)66-43-57(7)82(63(47-66)34-31-28-3)97-79(94)53-70(85(14,15)16)60-37-40-76(91)73(50-60)88(23,24)25/h35-43,45-50,54,67-70,89-91H,26-34,44,51-53H2,1-25H3
InChIKeyUQCXDMUTTHOMCJ-UHFFFAOYSA-N
XLogP23.35
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.95
LogP ≤ 523.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(3-tert-butyl-4-hydroxyphenyl)-N'-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]-4,4-dimethylpentanehydrazide
CID 54517850
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
CID 19734901
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
CID 22900375
[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate
CID 145376255
2-tert-butyl-4-propan-2-ylphenol
CID 24240
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196

Frequently Asked Questions

What is the IUPAC name of [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate?
The IUPAC name of [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate (CID 139753304) is [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate.
What is the SMILES notation for [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate?
The canonical SMILES for [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate is CCCCc1cc(C(C)CC(c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)c2cc(C)c(OC(=O)CC(c3ccc(O)c(C(C)(C)C)c3)C(C)(C)C)c(CCCC)c2)cc(C)c1OC(=O)CC(c1ccc(O)c(C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate?
The InChIKey is UQCXDMUTTHOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H124O9/c1-26-29-32-61-45-64(41-55(5)80(61)95-77(92)51-68(83(8,9)10)58-35-38-74(89)71(48-58)86(17,18)19)54(4)44-67(65-42-56(6)81(62(46-65)33-30-27-2)96-78(93)52-69(84(11,12)13)59-36-39-75(90)72(49-59)87(20,21)22)66-43-57(7)82(63(47-66)34-31-28-3)97-79(94)53-70(85(14,15)16)60-37-40-76(91)73(50-60)88(23,24)25/h35-43,45-50,54,67-70,89-91H,26-34,44,51-53H2,1-25H3.
What are the key properties of [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate?
[4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate has a molecular weight of 1325.95 g/mol, XLogP of 23.35, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,4-bis[3-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-5-methylphenyl]butan-2-yl]-2-butyl-6-methylphenyl] 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 139753304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).