18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid

C32H54O4 — CID 153384876

IUPAC18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
SMILESCC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H54O4/c1-31(2,3)26-23-25(24-27(30(26)36)32(4,5)6)28(33)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-29(34)35/h23-24,36H,7-22H2,1-6H3,(H,34,35)
InChIKeyHAPCVUVZCBNTOI-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.50
Rot. Bonds18

About 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid

18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid (PubChem CID 153384876) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
PubChem CID153384876
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
SMILESCC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H54O4/c1-31(2,3)26-23-25(24-27(30(26)36)32(4,5)6)28(33)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-29(34)35/h23-24,36H,7-22H2,1-6H3,(H,34,35)
InChIKeyHAPCVUVZCBNTOI-UHFFFAOYSA-N
XLogP9.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.50
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
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
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
CID 139838897
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
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538

Frequently Asked Questions

What is the IUPAC name of 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid?
The IUPAC name of 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid (CID 153384876) is 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid.
What is the SMILES notation for 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid?
The canonical SMILES for 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid is CC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid?
The InChIKey is HAPCVUVZCBNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-31(2,3)26-23-25(24-27(30(26)36)32(4,5)6)28(33)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-29(34)35/h23-24,36H,7-22H2,1-6H3,(H,34,35).
What are the key properties of 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid?
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid has a molecular weight of 502.78 g/mol, XLogP of 9.50, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid is sourced from PubChem (CID 153384876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).