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

C14H21NO4S — CID 54671976

IUPAC2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(C=C2CCCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-11-13(8-9-18-20(2,16)17)15-14(19-11)10-12-6-4-3-5-7-12/h10H,3-9H2,1-2H3
InChIKeyCWZDOUYVZFQPRQ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.85
Rot. Bonds5

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

2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 54671976) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID54671976
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(C=C2CCCCC2)nc1CCOS(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-11-13(8-9-18-20(2,16)17)15-14(19-11)10-12-6-4-3-5-7-12/h10H,3-9H2,1-2H3
InChIKeyCWZDOUYVZFQPRQ-UHFFFAOYSA-N
XLogP2.85
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclohexylidenemethyl)-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 54671976) is 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is Cc1oc(C=C2CCCCC2)nc1CCOS(C)(=O)=O.
What is the InChIKey of 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is CWZDOUYVZFQPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-13(8-9-18-20(2,16)17)15-14(19-11)10-12-6-4-3-5-7-12/h10H,3-9H2,1-2H3.
What are the key properties of 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 299.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 54671976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).