2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid

C23H38O2S — CID 22908289

IUPAC2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid
SMILESCCCCCC(CCCC)CCSCC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H38O2S/c1-4-6-9-13-20(12-7-5-2)16-17-26-19-23(3,22(24)25)18-21-14-10-8-11-15-21/h8,10-11,14-15,20H,4-7,9,12-13,16-19H2,1-3H3,(H,24,25)
InChIKeyCPNDMVJMRHESLV-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.83
Rot. Bonds15

About 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid

2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid (PubChem CID 22908289) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid
PubChem CID22908289
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid
SMILESCCCCCC(CCCC)CCSCC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H38O2S/c1-4-6-9-13-20(12-7-5-2)16-17-26-19-23(3,22(24)25)18-21-14-10-8-11-15-21/h8,10-11,14-15,20H,4-7,9,12-13,16-19H2,1-3H3,(H,24,25)
InChIKeyCPNDMVJMRHESLV-UHFFFAOYSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.83
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

3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
CID 22908235
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2,2-dibenzyltetradecanoic acid
CID 174897332
2-benzyldodecanoic acid
CID 14250629
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-benzyl-5-ethylnonan-3-ol
CID 79007570
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid (CID 22908289) is 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid is CCCCCC(CCCC)CCSCC(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid?
The InChIKey is CPNDMVJMRHESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-4-6-9-13-20(12-7-5-2)16-17-26-19-23(3,22(24)25)18-21-14-10-8-11-15-21/h8,10-11,14-15,20H,4-7,9,12-13,16-19H2,1-3H3,(H,24,25).
What are the key properties of 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid?
2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid has a molecular weight of 378.62 g/mol, XLogP of 6.83, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-butyloctylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 22908289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).