ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate

C17H23NO3 — CID 71460477

IUPACethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C2C(C)=CCCC2(C)C)on1
InChIInChI=1S/C17H23NO3/c1-5-20-16(19)15-11-13(21-18-15)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,11,14H,5-6,10H2,1-4H3/b9-8+
InChIKeyFFNORFWXOXQKKO-CMDGGOBGSA-N
MW289.38 g/mol
LogP4.25
Rot. Bonds4

About ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate (PubChem CID 71460477) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate
PubChem CID71460477
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C2C(C)=CCCC2(C)C)on1
InChIInChI=1S/C17H23NO3/c1-5-20-16(19)15-11-13(21-18-15)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,11,14H,5-6,10H2,1-4H3/b9-8+
InChIKeyFFNORFWXOXQKKO-CMDGGOBGSA-N
XLogP4.25
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.25
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 ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate (CID 71460477) is ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(/C=C/C2C(C)=CCCC2(C)C)on1.
What is the InChIKey of ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is FFNORFWXOXQKKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-20-16(19)15-11-13(21-18-15)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,11,14H,5-6,10H2,1-4H3/b9-8+.
What are the key properties of ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 71460477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).