4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one

C25H34O3 — CID 88553767

IUPAC4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
SMILESCC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O3/c1-16(26)15-25(8,17-9-11-21(27)19(13-17)23(2,3)4)18-10-12-22(28)20(14-18)24(5,6)7/h9-14,27-28H,15H2,1-8H3
InChIKeyOCVWMNCJOZEPAQ-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.98
Rot. Bonds4

About 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one

4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one (PubChem CID 88553767) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one.

Molecular Properties

Compound Name4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
PubChem CID88553767
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
SMILESCC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O3/c1-16(26)15-25(8,17-9-11-21(27)19(13-17)23(2,3)4)18-10-12-22(28)20(14-18)24(5,6)7/h9-14,27-28H,15H2,1-8H3
InChIKeyOCVWMNCJOZEPAQ-UHFFFAOYSA-N
XLogP5.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
CID 88821421
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
[2-[[2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]-3-tert-butyl-5-ethylphenyl]methyl]-6-tert-butyl-4-ethylphenyl] 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 57156364
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
CID 82086313
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
4-tert-butyl-2-(2-hydroxypropan-2-yl)phenol
CID 70581973
1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
CID 173361101
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one?
The IUPAC name of 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one (CID 88553767) is 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one.
What is the SMILES notation for 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one?
The canonical SMILES for 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one is CC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one?
The InChIKey is OCVWMNCJOZEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-16(26)15-25(8,17-9-11-21(27)19(13-17)23(2,3)4)18-10-12-22(28)20(14-18)24(5,6)7/h9-14,27-28H,15H2,1-8H3.
What are the key properties of 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one?
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one has a molecular weight of 382.54 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one is sourced from PubChem (CID 88553767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).