3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol

C19H41O7S2- — CID 162192027

IUPAC3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol
SMILESCC(C)CC(=O)[O-].CC(C)CC(O)CS(C)(=O)=O.CC(C)CCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S.C7H16O2S.C5H10O2/c1-6(2)4-7(8)5-11(3,9)10;1-7(2)5-4-6-10(3,8)9;1-4(2)3-5(6)7/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyZQKVMMFEEIXMLB-UHFFFAOYSA-M
MW445.66 g/mol
LogP1.69
Rot. Bonds10

About 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol

3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol (PubChem CID 162192027) has the molecular formula C19H41O7S2- and a molecular weight of 445.66 g/mol. Its IUPAC name is 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol.

Molecular Properties

Compound Name3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol
PubChem CID162192027
Molecular FormulaC19H41O7S2-
Molecular Weight445.66 g/mol
Exact Mass445.23
IUPAC Name3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol
SMILESCC(C)CC(=O)[O-].CC(C)CC(O)CS(C)(=O)=O.CC(C)CCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S.C7H16O2S.C5H10O2/c1-6(2)4-7(8)5-11(3,9)10;1-7(2)5-4-6-10(3,8)9;1-4(2)3-5(6)7/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyZQKVMMFEEIXMLB-UHFFFAOYSA-M
XLogP1.69
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol?
The IUPAC name of 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol (CID 162192027) is 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol.
What is the SMILES notation for 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol?
The canonical SMILES for 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol is CC(C)CC(=O)[O-].CC(C)CC(O)CS(C)(=O)=O.CC(C)CCCS(C)(=O)=O.
What is the InChIKey of 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol?
The InChIKey is ZQKVMMFEEIXMLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O3S.C7H16O2S.C5H10O2/c1-6(2)4-7(8)5-11(3,9)10;1-7(2)5-4-6-10(3,8)9;1-4(2)3-5(6)7/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol?
3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol has a molecular weight of 445.66 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol is sourced from PubChem (CID 162192027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).