1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione

C36H54O4 — CID 74763904

IUPAC1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
SMILESCC(C)(C)c1cc(C(=O)CCCCCCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O4/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)29(37)17-15-13-14-16-18-30(38)24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3
InChIKeyNDIPANYIHGAFRU-UHFFFAOYSA-N
MW550.82 g/mol
LogP9.69
Rot. Bonds9

About 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione

1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione (PubChem CID 74763904) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
PubChem CID74763904
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Name1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
SMILESCC(C)(C)c1cc(C(=O)CCCCCCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O4/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)29(37)17-15-13-14-16-18-30(38)24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3
InChIKeyNDIPANYIHGAFRU-UHFFFAOYSA-N
XLogP9.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
CID 158795341
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
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
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
CID 118518907
(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
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
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
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-(dipropylamino)ethanone
CID 2187630

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione?
The IUPAC name of 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione (CID 74763904) is 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione.
What is the SMILES notation for 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione?
The canonical SMILES for 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione is CC(C)(C)c1cc(C(=O)CCCCCCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione?
The InChIKey is NDIPANYIHGAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)29(37)17-15-13-14-16-18-30(38)24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3.
What are the key properties of 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione?
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione has a molecular weight of 550.82 g/mol, XLogP of 9.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione is sourced from PubChem (CID 74763904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).