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

C15H23NO4S — CID 54671978

IUPAC2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/C2(C)CCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-12-13(7-11-19-21(3,17)18)16-14(20-12)6-10-15(2)8-4-5-9-15/h6,10H,4-5,7-9,11H2,1-3H3/b10-6+
InChIKeyMYQVOXDFJXSYEH-UXBLZVDNSA-N
MW313.42 g/mol
LogP3.10
Rot. Bonds6

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

2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 54671978) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID54671978
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/C2(C)CCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-12-13(7-11-19-21(3,17)18)16-14(20-12)6-10-15(2)8-4-5-9-15/h6,10H,4-5,7-9,11H2,1-3H3/b10-6+
InChIKeyMYQVOXDFJXSYEH-UXBLZVDNSA-N
XLogP3.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.10
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 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 54671978) is 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is Cc1oc(/C=C/C2(C)CCCC2)nc1CCOS(C)(=O)=O.
What is the InChIKey of 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is MYQVOXDFJXSYEH-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-13(7-11-19-21(3,17)18)16-14(20-12)6-10-15(2)8-4-5-9-15/h6,10H,4-5,7-9,11H2,1-3H3/b10-6+.
What are the key properties of 2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-[(E)-2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 3.10, 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-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 54671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).