5-ethylsulfonyl-3,3-dimethylpentanoic acid

C9H18O4S — CID 106735284

IUPAC5-ethylsulfonyl-3,3-dimethylpentanoic acid
SMILESCCS(=O)(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O4S/c1-4-14(12,13)6-5-9(2,3)7-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyARJLNJWRKVYPQP-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds6

About 5-ethylsulfonyl-3,3-dimethylpentanoic acid

5-ethylsulfonyl-3,3-dimethylpentanoic acid (PubChem CID 106735284) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-ethylsulfonyl-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-3,3-dimethylpentanoic acid
PubChem CID106735284
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name5-ethylsulfonyl-3,3-dimethylpentanoic acid
SMILESCCS(=O)(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O4S/c1-4-14(12,13)6-5-9(2,3)7-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyARJLNJWRKVYPQP-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
3,3-dimethyl-5-nitrosopentanoic acid
CID 174843288
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
4-amino-3,3-dimethylbutanoic acid
CID 910834
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
6-ethylsulfonyl-4,4-dimethylhexan-2-amine
CID 106732358
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
4,4-dimethyl-6-sulfamoylhexanoic acid
CID 10609142
6,10-dihydroxy-3,3,13,13-tetramethylpentadecanedioic acid
CID 59659514
5-ethyl-3,3,5-trimethyloctanoic acid
CID 129126671
4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3,3-dimethylpentanoic acid?
The IUPAC name of 5-ethylsulfonyl-3,3-dimethylpentanoic acid (CID 106735284) is 5-ethylsulfonyl-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-ethylsulfonyl-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-ethylsulfonyl-3,3-dimethylpentanoic acid is CCS(=O)(=O)CCC(C)(C)CC(=O)O.
What is the InChIKey of 5-ethylsulfonyl-3,3-dimethylpentanoic acid?
The InChIKey is ARJLNJWRKVYPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-14(12,13)6-5-9(2,3)7-8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 5-ethylsulfonyl-3,3-dimethylpentanoic acid?
5-ethylsulfonyl-3,3-dimethylpentanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3,3-dimethylpentanoic acid is sourced from PubChem (CID 106735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).