4-(2,2-dimethylbutoxy)butyl methanesulfonate

C11H24O4S — CID 19385563

IUPAC4-(2,2-dimethylbutoxy)butyl methanesulfonate
SMILESCCC(C)(C)COCCCCOS(C)(=O)=O
InChIInChI=1S/C11H24O4S/c1-5-11(2,3)10-14-8-6-7-9-15-16(4,12)13/h5-10H2,1-4H3
InChIKeyIRBRCRGEJOVXFV-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.20
Rot. Bonds9

About 4-(2,2-dimethylbutoxy)butyl methanesulfonate

4-(2,2-dimethylbutoxy)butyl methanesulfonate (PubChem CID 19385563) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-(2,2-dimethylbutoxy)butyl methanesulfonate.

Molecular Properties

Compound Name4-(2,2-dimethylbutoxy)butyl methanesulfonate
PubChem CID19385563
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name4-(2,2-dimethylbutoxy)butyl methanesulfonate
SMILESCCC(C)(C)COCCCCOS(C)(=O)=O
InChIInChI=1S/C11H24O4S/c1-5-11(2,3)10-14-8-6-7-9-15-16(4,12)13/h5-10H2,1-4H3
InChIKeyIRBRCRGEJOVXFV-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylbutoxy)butyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutoxy)butyl methanesulfonate?
The IUPAC name of 4-(2,2-dimethylbutoxy)butyl methanesulfonate (CID 19385563) is 4-(2,2-dimethylbutoxy)butyl methanesulfonate.
What is the SMILES notation for 4-(2,2-dimethylbutoxy)butyl methanesulfonate?
The canonical SMILES for 4-(2,2-dimethylbutoxy)butyl methanesulfonate is CCC(C)(C)COCCCCOS(C)(=O)=O.
What is the InChIKey of 4-(2,2-dimethylbutoxy)butyl methanesulfonate?
The InChIKey is IRBRCRGEJOVXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-5-11(2,3)10-14-8-6-7-9-15-16(4,12)13/h5-10H2,1-4H3.
What are the key properties of 4-(2,2-dimethylbutoxy)butyl methanesulfonate?
4-(2,2-dimethylbutoxy)butyl methanesulfonate has a molecular weight of 252.38 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutoxy)butyl methanesulfonate is sourced from PubChem (CID 19385563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).