[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

C69H100O12 — CID 20544401

IUPAC[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
SMILESCCc1cc(CCCCCC(=O)OCC(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)cc(CC)c1O
InChIInChI=1S/C69H100O12/c1-9-53-37-49(38-54(10-2)65(53)74)29-21-17-25-33-61(70)78-45-69(46-79-62(71)34-26-18-22-30-50-39-55(11-3)66(75)56(12-4)40-50,47-80-63(72)35-27-19-23-31-51-41-57(13-5)67(76)58(14-6)42-51)48-81-64(73)36-28-20-24-32-52-43-59(15-7)68(77)60(16-8)44-52/h37-44,74-77H,9-36,45-48H2,1-8H3
InChIKeyBZEGVKHVPQAKPV-UHFFFAOYSA-N
MW1121.55 g/mol
LogP14.68
Rot. Bonds40

About [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

[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 (PubChem CID 20544401) has the molecular formula C69H100O12 and a molecular weight of 1121.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20544401
Molecular FormulaC69H100O12
Molecular Weight1121.55 g/mol
Exact Mass1120.72
IUPAC Name[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
SMILESCCc1cc(CCCCCC(=O)OCC(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)cc(CC)c1O
InChIInChI=1S/C69H100O12/c1-9-53-37-49(38-54(10-2)65(53)74)29-21-17-25-33-61(70)78-45-69(46-79-62(71)34-26-18-22-30-50-39-55(11-3)66(75)56(12-4)40-50,47-80-63(72)35-27-19-23-31-51-41-57(13-5)67(76)58(14-6)42-51)48-81-64(73)36-28-20-24-32-52-43-59(15-7)68(77)60(16-8)44-52/h37-44,74-77H,9-36,45-48H2,1-8H3
InChIKeyBZEGVKHVPQAKPV-UHFFFAOYSA-N
XLogP14.68
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.55
LogP ≤ 514.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 88637919
[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 20544399
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
2,6-diethyl-4-pentylphenol
CID 66879488
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 89069906
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
[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
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1cc(CCCCCC(=O)OCC(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)(COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)COC(=O)CCCCCc2cc(CC)c(O)c(CC)c2)cc(CC)c1O.
What is the InChIKey of [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?
The InChIKey is BZEGVKHVPQAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H100O12/c1-9-53-37-49(38-54(10-2)65(53)74)29-21-17-25-33-61(70)78-45-69(46-79-62(71)34-26-18-22-30-50-39-55(11-3)66(75)56(12-4)40-50,47-80-63(72)35-27-19-23-31-51-41-57(13-5)67(76)58(14-6)42-51)48-81-64(73)36-28-20-24-32-52-43-59(15-7)68(77)60(16-8)44-52/h37-44,74-77H,9-36,45-48H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 1121.55 g/mol, XLogP of 14.68, 40 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20544401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).