8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid

C14H24O4S — CID 167594983

IUPAC8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid
SMILESCC(C)CSC(CC(=O)CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C14H24O4S/c1-9(2)8-19-13(14(17)18)7-11(15)5-6-12(16)10(3)4/h9-10,13H,5-8H2,1-4H3,(H,17,18)
InChIKeyIYCMLFCXJSSDQP-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.79
Rot. Bonds10

About 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid

8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid (PubChem CID 167594983) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid.

Molecular Properties

Compound Name8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid
PubChem CID167594983
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid
SMILESCC(C)CSC(CC(=O)CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C14H24O4S/c1-9(2)8-19-13(14(17)18)7-11(15)5-6-12(16)10(3)4/h9-10,13H,5-8H2,1-4H3,(H,17,18)
InChIKeyIYCMLFCXJSSDQP-UHFFFAOYSA-N
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
4-Ethyl-3-(3-methylsulfanylpropyl)octanoic acid
CID 91210950
2-(6-Methylsulfanylhexyl)-3-oxobutanedioic acid
CID 123131573
2-(5-Methylsulfanylpentyl)-3-oxobutanedioic acid
CID 123131580
2-(7-Methylsulfanylheptyl)-3-oxobutanedioic acid
CID 123131586
7-Ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid
CID 10708806
5-Acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
CID 15408637
4-Oxo-4-(4-oxothian-3-yl)butanoic acid
CID 17773260
5-Acetylsulfanyl-2-ethyloctanoic acid
CID 17774864
2-Butyl-5-hexanoylsulfanyloctanoic acid
CID 17774870
5-Butanoylsulfanyl-2-ethyloctanoic acid
CID 17774872
2-Methyl-5-propanoylsulfanyloctanoic acid
CID 17774878

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid?
The IUPAC name of 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid (CID 167594983) is 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid.
What is the SMILES notation for 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid?
The canonical SMILES for 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid is CC(C)CSC(CC(=O)CCC(=O)C(C)C)C(=O)O.
What is the InChIKey of 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid?
The InChIKey is IYCMLFCXJSSDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-9(2)8-19-13(14(17)18)7-11(15)5-6-12(16)10(3)4/h9-10,13H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid?
8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid is sourced from PubChem (CID 167594983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).