3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid

C33H58O3 — CID 174750535

IUPAC3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
SMILESCCCCCCCCCCCCCCCCC(C)c1c(C(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C33H58O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)28-26(31(35)36)24-27(32(3,4)5)30(34)29(28)33(6,7)8/h24-25,34H,9-23H2,1-8H3,(H,35,36)
InChIKeyQSUQXWRNOSPDOB-UHFFFAOYSA-N
MW502.82 g/mol
LogP10.66
Rot. Bonds17

About 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid

3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid (PubChem CID 174750535) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
PubChem CID174750535
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
SMILESCCCCCCCCCCCCCCCCC(C)c1c(C(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C33H58O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)28-26(31(35)36)24-27(32(3,4)5)30(34)29(28)33(6,7)8/h24-25,34H,9-23H2,1-8H3,(H,35,36)
InChIKeyQSUQXWRNOSPDOB-UHFFFAOYSA-N
XLogP10.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol
CID 67350997
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid (CID 174750535) is 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid is CCCCCCCCCCCCCCCCC(C)c1c(C(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid?
The InChIKey is QSUQXWRNOSPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)28-26(31(35)36)24-27(32(3,4)5)30(34)29(28)33(6,7)8/h24-25,34H,9-23H2,1-8H3,(H,35,36).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid?
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid has a molecular weight of 502.82 g/mol, XLogP of 10.66, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid is sourced from PubChem (CID 174750535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).