1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one

C39H60O6 — CID 57118009

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
SMILESCC(C)(COCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H60O6/c1-35(2,3)27-19-25(20-28(33(27)42)36(4,5)6)31(40)15-17-44-23-39(13,14)24-45-18-16-32(41)26-21-29(37(7,8)9)34(43)30(22-26)38(10,11)12/h19-22,42-43H,15-18,23-24H2,1-14H3
InChIKeyPRLFGSSGXYDOQA-UHFFFAOYSA-N
MW624.90 g/mol
LogP9.19
Rot. Bonds12

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one (PubChem CID 57118009) has the molecular formula C39H60O6 and a molecular weight of 624.90 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
PubChem CID57118009
Molecular FormulaC39H60O6
Molecular Weight624.90 g/mol
Exact Mass624.44
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
SMILESCC(C)(COCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H60O6/c1-35(2,3)27-19-25(20-28(33(27)42)36(4,5)6)31(40)15-17-44-23-39(13,14)24-45-18-16-32(41)26-21-29(37(7,8)9)34(43)30(22-26)38(10,11)12/h19-22,42-43H,15-18,23-24H2,1-14H3
InChIKeyPRLFGSSGXYDOQA-UHFFFAOYSA-N
XLogP9.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]ethyl]oxamide
CID 91388915
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-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
CID 118518907
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
CID 158795341

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one?
The IUPAC name of 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) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one is CC(C)(COCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COCCC(=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)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one?
The InChIKey is PRLFGSSGXYDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O6/c1-35(2,3)27-19-25(20-28(33(27)42)36(4,5)6)31(40)15-17-44-23-39(13,14)24-45-18-16-32(41)26-21-29(37(7,8)9)34(43)30(22-26)38(10,11)12/h19-22,42-43H,15-18,23-24H2,1-14H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one has a molecular weight of 624.90 g/mol, XLogP of 9.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one is sourced from PubChem (CID 57118009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).