[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate

C11H24O4S — CID 88542876

IUPAC[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate
SMILESCCC(C)(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C11H24O4S/c1-7-10(2,3)14-9-8-11(4,5)15-16(6,12)13/h7-9H2,1-6H3
InChIKeyNFBLGDPTFFVZIT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.34
Rot. Bonds7

About [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate

[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate (PubChem CID 88542876) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate
PubChem CID88542876
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate
SMILESCCC(C)(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C11H24O4S/c1-7-10(2,3)14-9-8-11(4,5)15-16(6,12)13/h7-9H2,1-6H3
InChIKeyNFBLGDPTFFVZIT-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.34
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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Related Compounds

3-Methoxy-3-methylbutyl methanesulfonate
CID 22273037
(4-Methoxy-4-methylpentan-2-yl) methanesulfonate
CID 22273256
[3-(3-Methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
CID 87097861
[3-Methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
CID 87395026
4-[(2S)-2-methylbutoxy]butyl methanesulfonate
CID 87891444
3-[(2S)-2-methylbutoxy]propyl methanesulfonate
CID 87891462
3-Butan-2-yloxypropyl methanesulfonate
CID 87891575
4-Ethoxybutan-2-yl methanesulfonate
CID 88149125
[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
CID 88542877
[3-(2-Methoxyethoxy)-3-methylbutyl] methanesulfonate
CID 88558656
3-Methoxy-3-methyl-1-(2-methylsulfonylpropan-2-yloxy)butane
CID 88564225
[3-(3-Methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate
CID 89023730

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate?
The IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate (CID 88542876) is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate.
What is the SMILES notation for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate?
The canonical SMILES for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate is CCC(C)(C)OCCC(C)(C)OS(C)(=O)=O.
What is the InChIKey of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate?
The InChIKey is NFBLGDPTFFVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-7-10(2,3)14-9-8-11(4,5)15-16(6,12)13/h7-9H2,1-6H3.
What are the key properties of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate?
[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate has a molecular weight of 252.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate is sourced from PubChem (CID 88542876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).