1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one

C34H60O3 — CID 158795341

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
SMILESCCC(O)CCCCCCCCCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H60O3/c1-8-28(35)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-31(36)27-25-29(33(2,3)4)32(37)30(26-27)34(5,6)7/h25-26,28,35,37H,8-24H2,1-7H3
InChIKeyCPEPWEAZCUZCOP-UHFFFAOYSA-N
MW516.85 g/mol
LogP10.18
Rot. Bonds19

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one (PubChem CID 158795341) has the molecular formula C34H60O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
PubChem CID158795341
Molecular FormulaC34H60O3
Molecular Weight516.85 g/mol
Exact Mass516.45
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
SMILESCCC(O)CCCCCCCCCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H60O3/c1-8-28(35)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-31(36)27-25-29(33(2,3)4)32(37)30(26-27)34(5,6)7/h25-26,28,35,37H,8-24H2,1-7H3
InChIKeyCPEPWEAZCUZCOP-UHFFFAOYSA-N
XLogP10.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009
(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
CID 158648417
11-hydroxytridecan-2-one
CID 11687152
15-hydroxyheptadecanoic acid
CID 14454507
CID 153384878
CID 153384878

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one (CID 158795341) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one is CCC(O)CCCCCCCCCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one?
The InChIKey is CPEPWEAZCUZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O3/c1-8-28(35)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-31(36)27-25-29(33(2,3)4)32(37)30(26-27)34(5,6)7/h25-26,28,35,37H,8-24H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one has a molecular weight of 516.85 g/mol, XLogP of 10.18, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one is sourced from PubChem (CID 158795341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).