2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate

C16H25NO4S — CID 54672060

IUPAC2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/C2(C)CCCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C16H25NO4S/c1-13-14(8-12-20-22(3,18)19)17-15(21-13)7-11-16(2)9-5-4-6-10-16/h7,11H,4-6,8-10,12H2,1-3H3/b11-7+
InChIKeyABRGTLPQHDQELQ-YRNVUSSQSA-N
MW327.45 g/mol
LogP3.49
Rot. Bonds6

About 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 54672060) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID54672060
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/C2(C)CCCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C16H25NO4S/c1-13-14(8-12-20-22(3,18)19)17-15(21-13)7-11-16(2)9-5-4-6-10-16/h7,11H,4-6,8-10,12H2,1-3H3/b11-7+
InChIKeyABRGTLPQHDQELQ-YRNVUSSQSA-N
XLogP3.49
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl 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

2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87677623
2-[2-(5-Fluoropent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 90945961
2-[2-[(E)-2-cyclopentylethenyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 54671974
2-[2-[(E)-2-cyclohexylethenyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 54671975
2-[2-(Cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 54671976
2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 54671978
2-[2-(2-Cyclopentylethenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 76166738
2-[2-(2-Cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 76166739
2-[5-Methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 76166741
2-[5-Methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 76166790
2-[5-Methyl-2-(trans-1-penten-1-yl)oxazol-4-yl]ethyl methanesulfonate
CID 86594852
2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87505085

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 54672060) is 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is Cc1oc(/C=C/C2(C)CCCCC2)nc1CCOS(C)(=O)=O.
What is the InChIKey of 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is ABRGTLPQHDQELQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13-14(8-12-20-22(3,18)19)17-15(21-13)7-11-16(2)9-5-4-6-10-16/h7,11H,4-6,8-10,12H2,1-3H3/b11-7+.
What are the key properties of 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 327.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 54672060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).