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

C12H19NO4S — CID 90766664

IUPAC2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCCCC=Cc1nc(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
InChIKeyAGBNFAGPLOYEMF-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.32
Rot. Bonds7

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

2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate (PubChem CID 90766664) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate
PubChem CID90766664
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCCCC=Cc1nc(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
InChIKeyAGBNFAGPLOYEMF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate (CID 90766664) is 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate is CCCC=Cc1nc(CCOS(C)(=O)=O)c(C)o1.
What is the InChIKey of 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The InChIKey is AGBNFAGPLOYEMF-UHFFFAOYSA-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.
What are the key properties of 2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
2-(5-methyl-2-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-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 90766664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).