[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate

C13H28O5S — CID 91153316

IUPAC[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate
SMILESCCC(C)(CCOC(C)(C)CCOS(C)(=O)=O)OC
InChIInChI=1S/C13H28O5S/c1-7-13(4,16-5)9-10-17-12(2,3)8-11-18-19(6,14)15/h7-11H2,1-6H3
InChIKeyIGXNGGIFTZDAOP-UHFFFAOYSA-N
MW296.43 g/mol
LogP2.35
Rot. Bonds10

About [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate

[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate (PubChem CID 91153316) has the molecular formula C13H28O5S and a molecular weight of 296.43 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate
PubChem CID91153316
Molecular FormulaC13H28O5S
Molecular Weight296.43 g/mol
Exact Mass296.17
IUPAC Name[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate
SMILESCCC(C)(CCOC(C)(C)CCOS(C)(=O)=O)OC
InChIInChI=1S/C13H28O5S/c1-7-13(4,16-5)9-10-17-12(2,3)8-11-18-19(6,14)15/h7-11H2,1-6H3
InChIKeyIGXNGGIFTZDAOP-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate?
The IUPAC name of [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate (CID 91153316) is [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate?
The canonical SMILES for [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate is CCC(C)(CCOC(C)(C)CCOS(C)(=O)=O)OC.
What is the InChIKey of [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate?
The InChIKey is IGXNGGIFTZDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S/c1-7-13(4,16-5)9-10-17-12(2,3)8-11-18-19(6,14)15/h7-11H2,1-6H3.
What are the key properties of [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate?
[3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate has a molecular weight of 296.43 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 91153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).