8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid

C20H38O5S — CID 18752553

IUPAC8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid
SMILESCC(C)(CCCCCS(=O)CCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5S/c1-19(2,15-17(21)22)11-7-5-9-13-26(25)14-10-6-8-12-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyHMEITTKVKDOWIH-UHFFFAOYSA-N
MW390.59 g/mol
LogP4.86
Rot. Bonds16

About 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid

8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid (PubChem CID 18752553) has the molecular formula C20H38O5S and a molecular weight of 390.59 g/mol. Its IUPAC name is 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid
PubChem CID18752553
Molecular FormulaC20H38O5S
Molecular Weight390.59 g/mol
Exact Mass390.24
IUPAC Name8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid
SMILESCC(C)(CCCCCS(=O)CCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5S/c1-19(2,15-17(21)22)11-7-5-9-13-26(25)14-10-6-8-12-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyHMEITTKVKDOWIH-UHFFFAOYSA-N
XLogP4.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.86
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-(Nonane-1-sulfinyl)octanoic acid
CID 14034876
9-Octylsulfinylnonanoic acid
CID 44290063
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
18-(1-Carboxymethyl-heptyl)-8-oxo-1,7-dithiacyclooctadecane
CID 129850755
4-(Methylsulfinyl)-2-(dodecyl) butyric acid
CID 129854518
11-Dodecylsulfonylundecanoic acid
CID 229568
6-(5-Carboxy-5-methylhexyl)sulfinyl-2,2-dimethylhexanoic acid
CID 9945616
7-(6-Carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 10155577
7-(7-Hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 10291441
Methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoate
CID 10293795
2-Butyl-5-hexanoylsulfanyloctanoic acid
CID 17774870
2,2-Dimethyl-5-(2-methylpropanoylsulfanyl)octanoic acid
CID 17774882

Frequently Asked Questions

What is the IUPAC name of 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid?
The IUPAC name of 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid (CID 18752553) is 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid.
What is the SMILES notation for 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid?
The canonical SMILES for 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid is CC(C)(CCCCCS(=O)CCCCCC(C)(C)CC(=O)O)CC(=O)O.
What is the InChIKey of 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid?
The InChIKey is HMEITTKVKDOWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5S/c1-19(2,15-17(21)22)11-7-5-9-13-26(25)14-10-6-8-12-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid?
8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid has a molecular weight of 390.59 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid is sourced from PubChem (CID 18752553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).