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

C12H26O5S — CID 87097861

IUPAC[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
SMILESCOC(C)(C)CCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C12H26O5S/c1-11(2,15-5)7-9-16-12(3,4)8-10-17-18(6,13)14/h7-10H2,1-6H3
InChIKeyDLZVKQBJVRCRJQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP1.96
Rot. Bonds9

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

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate (PubChem CID 87097861) has the molecular formula C12H26O5S and a molecular weight of 282.40 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
PubChem CID87097861
Molecular FormulaC12H26O5S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
SMILESCOC(C)(C)CCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C12H26O5S/c1-11(2,15-5)7-9-16-12(3,4)8-10-17-18(6,13)14/h7-10H2,1-6H3
InChIKeyDLZVKQBJVRCRJQ-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 51.96
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-methylbutoxy)-3-methylbutyl] methanesulfonate?
The IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate (CID 87097861) is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate?
The canonical SMILES for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate is COC(C)(C)CCOC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate?
The InChIKey is DLZVKQBJVRCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5S/c1-11(2,15-5)7-9-16-12(3,4)8-10-17-18(6,13)14/h7-10H2,1-6H3.
What are the key properties of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate?
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate has a molecular weight of 282.40 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 87097861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).