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

C12H19NO4S — CID 86594852

IUPAC2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCCC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H19NO4S/c1-4-5-6-7-12-13-11(10(2)17-12)8-9-16-18(3,14)15/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyAGBNFAGPLOYEMF-VOTSOKGWSA-N
MW273.35 g/mol
LogP2.32
Rot. Bonds7

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

2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 86594852) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID86594852
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCCC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H19NO4S/c1-4-5-6-7-12-13-11(10(2)17-12)8-9-16-18(3,14)15/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyAGBNFAGPLOYEMF-VOTSOKGWSA-N
XLogP2.32
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.32
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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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
3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 142666390
methyl 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]acetate
CID 22933308
2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethanol
CID 22933314
2-(2,5-Dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate
CID 22978934
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-[5-methyl-2-[(E)-2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 54672060
2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethanol
CID 69058947

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 86594852) is 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is CCC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1.
What is the InChIKey of 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is AGBNFAGPLOYEMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-5-6-7-12-13-11(10(2)17-12)8-9-16-18(3,14)15/h6-7H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of 2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 273.35 g/mol, XLogP of 2.32, 7 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)-pent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 86594852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).