[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate

C10H22O4S — CID 88542877

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
SMILESCC(C)(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-9(2,3)13-8-7-10(4,5)14-15(6,11)12/h7-8H2,1-6H3
InChIKeyYCYFTKPRVRVNPZ-UHFFFAOYSA-N
MW238.35 g/mol
LogP1.95
Rot. Bonds5

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate (PubChem CID 88542877) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
PubChem CID88542877
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
SMILESCC(C)(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-9(2,3)13-8-7-10(4,5)14-15(6,11)12/h7-8H2,1-6H3
InChIKeyYCYFTKPRVRVNPZ-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate (CID 88542877) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate is CC(C)(C)OCCC(C)(C)OS(C)(=O)=O.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate?
The InChIKey is YCYFTKPRVRVNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-9(2,3)13-8-7-10(4,5)14-15(6,11)12/h7-8H2,1-6H3.
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate has a molecular weight of 238.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate is sourced from PubChem (CID 88542877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).