2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid

C36H64O3S — CID 87078128

IUPAC2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCSC(C)c1c(CC(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C36H64O3S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40-28(2)32-29(27-31(37)38)26-30(35(3,4)5)34(39)33(32)36(6,7)8/h26,28,39H,9-25,27H2,1-8H3,(H,37,38)
InChIKeyGWXMOWBRXLOQAF-UHFFFAOYSA-N
MW576.97 g/mol
LogP11.67
Rot. Bonds21

About 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid

2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid (PubChem CID 87078128) has the molecular formula C36H64O3S and a molecular weight of 576.97 g/mol. Its IUPAC name is 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
PubChem CID87078128
Molecular FormulaC36H64O3S
Molecular Weight576.97 g/mol
Exact Mass576.46
IUPAC Name2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCSC(C)c1c(CC(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C36H64O3S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40-28(2)32-29(27-31(37)38)26-30(35(3,4)5)34(39)33(32)36(6,7)8/h26,28,39H,9-25,27H2,1-8H3,(H,37,38)
InChIKeyGWXMOWBRXLOQAF-UHFFFAOYSA-N
XLogP11.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid
CID 22446983
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid?
The IUPAC name of 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid (CID 87078128) is 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid is CCCCCCCCCCCCCCCCCCSC(C)c1c(CC(=O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid?
The InChIKey is GWXMOWBRXLOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O3S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40-28(2)32-29(27-31(37)38)26-30(35(3,4)5)34(39)33(32)36(6,7)8/h26,28,39H,9-25,27H2,1-8H3,(H,37,38).
What are the key properties of 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid?
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid has a molecular weight of 576.97 g/mol, XLogP of 11.67, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid is sourced from PubChem (CID 87078128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).