3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid

C25H42O3S — CID 87698591

IUPAC3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid
SMILESCCCCCCCCSc1c(C(=O)O)c(CC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C25H42O3S/c1-9-11-12-13-14-15-16-29-22-18(23(27)28)17(10-2)19(24(3,4)5)21(26)20(22)25(6,7)8/h26H,9-16H2,1-8H3,(H,27,28)
InChIKeyNQRXOLTWUVWKIO-UHFFFAOYSA-N
MW422.68 g/mol
LogP7.70
Rot. Bonds10

About 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid

3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid (PubChem CID 87698591) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid
PubChem CID87698591
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid
SMILESCCCCCCCCSc1c(C(=O)O)c(CC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C25H42O3S/c1-9-11-12-13-14-15-16-29-22-18(23(27)28)17(10-2)19(24(3,4)5)21(26)20(22)25(6,7)8/h26H,9-16H2,1-8H3,(H,27,28)
InChIKeyNQRXOLTWUVWKIO-UHFFFAOYSA-N
XLogP7.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.70
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

2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325
[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
CID 175024052
tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
CID 88767007
2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
CID 22408740
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 43514427
6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350609
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2-undecylsulfanylbutanoic acid
CID 175534549
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid?
The IUPAC name of 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid (CID 87698591) is 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid is CCCCCCCCSc1c(C(=O)O)c(CC)c(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid?
The InChIKey is NQRXOLTWUVWKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3S/c1-9-11-12-13-14-15-16-29-22-18(23(27)28)17(10-2)19(24(3,4)5)21(26)20(22)25(6,7)8/h26H,9-16H2,1-8H3,(H,27,28).
What are the key properties of 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid?
3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid has a molecular weight of 422.68 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid is sourced from PubChem (CID 87698591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).