8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid

C19H36O4S — CID 22743146

IUPAC8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCSCCCCC(C)(C)CC(=O)O)CCC(=O)O
InChIInChI=1S/C19H36O4S/c1-18(2,12-9-16(20)21)10-5-7-13-24-14-8-6-11-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyOEXUYVVXKOAUJC-UHFFFAOYSA-N
MW360.56 g/mol
LogP5.45
Rot. Bonds15

About 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid

8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid (PubChem CID 22743146) has the molecular formula C19H36O4S and a molecular weight of 360.56 g/mol. Its IUPAC name is 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
PubChem CID22743146
Molecular FormulaC19H36O4S
Molecular Weight360.56 g/mol
Exact Mass360.23
IUPAC Name8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCSCCCCC(C)(C)CC(=O)O)CCC(=O)O
InChIInChI=1S/C19H36O4S/c1-18(2,12-9-16(20)21)10-5-7-13-24-14-8-6-11-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyOEXUYVVXKOAUJC-UHFFFAOYSA-N
XLogP5.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.45
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

8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
8-bromo-4,4-dimethyloctanoic acid
CID 176602791
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319

Frequently Asked Questions

What is the IUPAC name of 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid?
The IUPAC name of 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid (CID 22743146) is 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid is CC(C)(CCCCSCCCCC(C)(C)CC(=O)O)CCC(=O)O.
What is the InChIKey of 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid?
The InChIKey is OEXUYVVXKOAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4S/c1-18(2,12-9-16(20)21)10-5-7-13-24-14-8-6-11-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid?
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid has a molecular weight of 360.56 g/mol, XLogP of 5.45, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid is sourced from PubChem (CID 22743146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).