3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid

C22H36O2S — CID 22908235

IUPAC3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
SMILESCCCCCCC(CCCC)CSCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H36O2S/c1-4-6-8-10-14-19(13-7-5-2)17-25-18-22(3,21(23)24)20-15-11-9-12-16-20/h9,11-12,15-16,19H,4-8,10,13-14,17-18H2,1-3H3,(H,23,24)
InChIKeyQLMXVECFJZHTAO-UHFFFAOYSA-N
MW364.59 g/mol
LogP6.54
Rot. Bonds14

About 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid

3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid (PubChem CID 22908235) has the molecular formula C22H36O2S and a molecular weight of 364.59 g/mol. Its IUPAC name is 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
PubChem CID22908235
Molecular FormulaC22H36O2S
Molecular Weight364.59 g/mol
Exact Mass364.24
IUPAC Name3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
SMILESCCCCCCC(CCCC)CSCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H36O2S/c1-4-6-8-10-14-19(13-7-5-2)17-25-18-22(3,21(23)24)20-15-11-9-12-16-20/h9,11-12,15-16,19H,4-8,10,13-14,17-18H2,1-3H3,(H,23,24)
InChIKeyQLMXVECFJZHTAO-UHFFFAOYSA-N
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid
CID 22908289
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
2-pentyl-1-phenylheptan-1-one
CID 67882345
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
CID 22908306

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid (CID 22908235) is 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid is CCCCCCC(CCCC)CSCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid?
The InChIKey is QLMXVECFJZHTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-4-6-8-10-14-19(13-7-5-2)17-25-18-22(3,21(23)24)20-15-11-9-12-16-20/h9,11-12,15-16,19H,4-8,10,13-14,17-18H2,1-3H3,(H,23,24).
What are the key properties of 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid?
3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid has a molecular weight of 364.59 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 22908235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).