3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid

C16H32O2S — CID 155140415

IUPAC3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
SMILESCCCCCC(C)(CCCC)CCSCCC(=O)O
InChIInChI=1S/C16H32O2S/c1-4-6-8-11-16(3,10-7-5-2)12-14-19-13-9-15(17)18/h4-14H2,1-3H3,(H,17,18)
InChIKeyBVVVONPAENCLSA-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.36
Rot. Bonds13

About 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid

3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid (PubChem CID 155140415) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
PubChem CID155140415
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
SMILESCCCCCC(C)(CCCC)CCSCCC(=O)O
InChIInChI=1S/C16H32O2S/c1-4-6-8-11-16(3,10-7-5-2)12-14-19-13-9-15(17)18/h4-14H2,1-3H3,(H,17,18)
InChIKeyBVVVONPAENCLSA-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.36
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

4-butyl-4-methylundecanoic acid
CID 134441249
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
CID 131881076
CID 131881076
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
CID 22593165
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532
2-hydroxy-2-pentylheptanoic acid
CID 18462857
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
tridecane-1,3,3-tricarboxylic acid
CID 154094669
6-octadecylsulfanylhexanoic acid
CID 21260175
5-butyl-5-methylpentadecane
CID 174700907
2-hexyl-2-methyldodecanedioic acid
CID 90370691
3-[3-(dodecylamino)propylsulfanyl]propanoic acid
CID 142462167

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid (CID 155140415) is 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid is CCCCCC(C)(CCCC)CCSCCC(=O)O.
What is the InChIKey of 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid?
The InChIKey is BVVVONPAENCLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-4-6-8-11-16(3,10-7-5-2)12-14-19-13-9-15(17)18/h4-14H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid?
3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid has a molecular weight of 288.50 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid is sourced from PubChem (CID 155140415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).