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

C17H26O2 — CID 616172

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,19H,8H2,1-7H3
InChIKeyJGJQYHBWTHQSPR-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.58
Rot. Bonds2

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (PubChem CID 616172) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
PubChem CID616172
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,19H,8H2,1-7H3
InChIKeyJGJQYHBWTHQSPR-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4'-Hydroxyacetophenone
CID 7469
4,4'-Dihydroxybenzophenone
CID 69150
4'-Hydroxypropiophenone
CID 6271
Tebufelone
CID 60542
4-Hydroxybenzophenone
CID 14347
3,5-Di-tert-butyl-4-hydroxybenzaldehyde
CID 73219
3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid
CID 88389
2-Hydroxy-5-methylacetophenone
CID 15068
4'-Hydroxy-3'-methylacetophenone
CID 70135
3,5-Di-tert-butyl-4-hydroxybenzoic acid
CID 15007
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623
Methyl di-t-butyl hydroxyhydrocinnamate
CID 62603

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (CID 616172) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is CCC(=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)propan-1-one?
The InChIKey is JGJQYHBWTHQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,19H,8H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 616172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).