[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

C11H20O5S — CID 18760354

IUPAC[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESC/C(=C\COC1CCCCO1)COS(C)(=O)=O
InChIInChI=1S/C11H20O5S/c1-10(9-16-17(2,12)13)6-8-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyFQDBNDQPGFOEHU-UXBLZVDNSA-N
MW264.34 g/mol
LogP1.45
Rot. Bonds6

About [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (PubChem CID 18760354) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
PubChem CID18760354
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESC/C(=C\COC1CCCCO1)COS(C)(=O)=O
InChIInChI=1S/C11H20O5S/c1-10(9-16-17(2,12)13)6-8-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyFQDBNDQPGFOEHU-UXBLZVDNSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 14107629
2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane
CID 59748871
2-[3-Methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane
CID 72374033
4-(Oxan-2-yloxy)but-2-enyl methanesulfonate
CID 72727441
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 87828337
[(Z)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 87828867
1-(Oxan-2-yloxy)but-2-en-2-yl methanesulfonate
CID 90756358
[3-Methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
[2-Methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 91564793
[(Z)-5-(oxan-2-yloxy)pent-3-enyl] methanesulfonate
CID 10754101
[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate
CID 101341247

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The IUPAC name of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (CID 18760354) is [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is C/C(=C\COC1CCCCO1)COS(C)(=O)=O.
What is the InChIKey of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The InChIKey is FQDBNDQPGFOEHU-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H20O5S/c1-10(9-16-17(2,12)13)6-8-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate has a molecular weight of 264.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is sourced from PubChem (CID 18760354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).