3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate

C69H120O6 — CID 170597928

IUPAC3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCC(CCCCCCCCCCCCCCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C69H120O6/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-74-61(70)51-62(71)75-54-69(45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2,52-55-47-57(65(3,4)5)49-59(63(55)72)67(9,10)11)53-56-48-58(66(6,7)8)50-60(64(56)73)68(12,13)14/h47-50,72-73H,15-46,51-54H2,1-14H3
InChIKeyXIGYXVPXCQZDDQ-UHFFFAOYSA-N
MW1045.71 g/mol
LogP20.67
Rot. Bonds40

About 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate

3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate (PubChem CID 170597928) has the molecular formula C69H120O6 and a molecular weight of 1045.71 g/mol. Its IUPAC name is 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate.

Molecular Properties

Compound Name3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate
PubChem CID170597928
Molecular FormulaC69H120O6
Molecular Weight1045.71 g/mol
Exact Mass1044.91
IUPAC Name3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCC(CCCCCCCCCCCCCCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C69H120O6/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-74-61(70)51-62(71)75-54-69(45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2,52-55-47-57(65(3,4)5)49-59(63(55)72)67(9,10)11)53-56-48-58(66(6,7)8)50-60(64(56)73)68(12,13)14/h47-50,72-73H,15-46,51-54H2,1-14H3
InChIKeyXIGYXVPXCQZDDQ-UHFFFAOYSA-N
XLogP20.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.71
LogP ≤ 520.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate with MolForge

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Launch Full Analysis

Related Compounds

octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990

Frequently Asked Questions

What is the IUPAC name of 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate?
The IUPAC name of 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate (CID 170597928) is 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate.
What is the SMILES notation for 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate?
The canonical SMILES for 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCC(CCCCCCCCCCCCCCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate?
The InChIKey is XIGYXVPXCQZDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H120O6/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-74-61(70)51-62(71)75-54-69(45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2,52-55-47-57(65(3,4)5)49-59(63(55)72)67(9,10)11)53-56-48-58(66(6,7)8)50-60(64(56)73)68(12,13)14/h47-50,72-73H,15-46,51-54H2,1-14H3.
What are the key properties of 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate?
3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate has a molecular weight of 1045.71 g/mol, XLogP of 20.67, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate is sourced from PubChem (CID 170597928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).