methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate

C14H19NO3 — CID 13282959

IUPACmethyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(C2(C)CC=CCC2)oc1C
InChIInChI=1S/C14H19NO3/c1-10-11(9-12(16)17-3)15-13(18-10)14(2)7-5-4-6-8-14/h4-5H,6-9H2,1-3H3
InChIKeyNCVDZPGGMMSGMK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate

methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate (PubChem CID 13282959) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate
PubChem CID13282959
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(C2(C)CC=CCC2)oc1C
InChIInChI=1S/C14H19NO3/c1-10-11(9-12(16)17-3)15-13(18-10)14(2)7-5-4-6-8-14/h4-5H,6-9H2,1-3H3
InChIKeyNCVDZPGGMMSGMK-UHFFFAOYSA-N
XLogP2.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate (CID 13282959) is methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate is COC(=O)Cc1nc(C2(C)CC=CCC2)oc1C.
What is the InChIKey of methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate?
The InChIKey is NCVDZPGGMMSGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-11(9-12(16)17-3)15-13(18-10)14(2)7-5-4-6-8-14/h4-5H,6-9H2,1-3H3.
What are the key properties of methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate?
methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate has a molecular weight of 249.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 13282959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).