methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate

C13H24O4S — CID 79392239

IUPACmethyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24O4S/c1-9-6-5-7-12(8-9)18(15,16)11(3)10(2)13(14)17-4/h9-12H,5-8H2,1-4H3
InChIKeyKROVRKZBGGFFHG-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.18
Rot. Bonds4

About methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate

methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate (PubChem CID 79392239) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate
PubChem CID79392239
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24O4S/c1-9-6-5-7-12(8-9)18(15,16)11(3)10(2)13(14)17-4/h9-12H,5-8H2,1-4H3
InChIKeyKROVRKZBGGFFHG-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate (CID 79392239) is methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate is COC(=O)C(C)C(C)S(=O)(=O)C1CCCC(C)C1.
What is the InChIKey of methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate?
The InChIKey is KROVRKZBGGFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-9-6-5-7-12(8-9)18(15,16)11(3)10(2)13(14)17-4/h9-12H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate?
methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate is sourced from PubChem (CID 79392239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).