[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate

C13H28O5S — CID 123615001

IUPAC[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate
SMILESCOC(C)(C)CCOCC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C13H28O5S/c1-12(2,7-10-18-19(6,14)15)11-17-9-8-13(3,4)16-5/h7-11H2,1-6H3
InChIKeyPBHIQVADDQAWEW-UHFFFAOYSA-N
MW296.43 g/mol
LogP2.21
Rot. Bonds10

About [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate

[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate (PubChem CID 123615001) has the molecular formula C13H28O5S and a molecular weight of 296.43 g/mol. Its IUPAC name is [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate
PubChem CID123615001
Molecular FormulaC13H28O5S
Molecular Weight296.43 g/mol
Exact Mass296.17
IUPAC Name[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate
SMILESCOC(C)(C)CCOCC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C13H28O5S/c1-12(2,7-10-18-19(6,14)15)11-17-9-8-13(3,4)16-5/h7-11H2,1-6H3
InChIKeyPBHIQVADDQAWEW-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-Dimethylbutoxy)butyl methanesulfonate
CID 19385563
3-Methoxy-3-methylbutyl methanesulfonate
CID 22273037
[3-(3-Methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
CID 87097861
[3-Methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
CID 87395026
[2-Methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate
CID 88542876
[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
CID 88542877
[3-(2-Methoxyethoxy)-3-methylbutyl] methanesulfonate
CID 88558656
(3-Butoxy-2,2-dimethylpropyl) methanesulfonate
CID 117973494
(2-Methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate
CID 123328069
[3-(3-Ethyl-3-methylpentoxy)-3-methylbutyl] methanesulfonate
CID 124033164
(3-Ethoxy-3-methylbutyl) methanesulfonate
CID 139318842
(3-Butoxy-3-methylbutyl) methanesulfonate
CID 155416347

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate?
The IUPAC name of [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate (CID 123615001) is [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate.
What is the SMILES notation for [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate?
The canonical SMILES for [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate is COC(C)(C)CCOCC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate?
The InChIKey is PBHIQVADDQAWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S/c1-12(2,7-10-18-19(6,14)15)11-17-9-8-13(3,4)16-5/h7-11H2,1-6H3.
What are the key properties of [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate?
[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 296.43 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 123615001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).