8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid

C20H38O4S — CID 59984690

IUPAC8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCSCCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C20H38O4S/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyZKHLKXOTOLUHQC-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.84
Rot. Bonds16

About 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid

8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid (PubChem CID 59984690) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
PubChem CID59984690
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCSCCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C20H38O4S/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyZKHLKXOTOLUHQC-UHFFFAOYSA-N
XLogP5.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.84
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-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
8-bromo-4,4-dimethyloctanoic acid
CID 176602791
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4,4-dimethylhexanoic acid
CID 12563914
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
6-octadecylsulfanylhexanoic acid
CID 21260175
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
6-(decylamino)-4,4-dimethylhexanoic acid
CID 65289065
3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
CID 155140415

Frequently Asked Questions

What is the IUPAC name of 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid?
The IUPAC name of 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid (CID 59984690) is 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid is CC(C)(CCCCSCCCCC(C)(C)CCC(=O)O)CCC(=O)O.
What is the InChIKey of 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid?
The InChIKey is ZKHLKXOTOLUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid?
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid has a molecular weight of 374.59 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid is sourced from PubChem (CID 59984690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).