1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate

C14H17NO4 — CID 89339445

IUPAC1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCCOC(C)OC(=O)C(C#N)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C14H17NO4/c1-5-17-11(4)19-14(16)13(8-15)12-6-9(2)18-10(3)7-12/h6-7,11H,5H2,1-4H3
InChIKeyZEZAJCOYOBNBJJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.57
Rot. Bonds4

About 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate

1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate (PubChem CID 89339445) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate.

Molecular Properties

Compound Name1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate
PubChem CID89339445
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCCOC(C)OC(=O)C(C#N)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C14H17NO4/c1-5-17-11(4)19-14(16)13(8-15)12-6-9(2)18-10(3)7-12/h6-7,11H,5H2,1-4H3
InChIKeyZEZAJCOYOBNBJJ-UHFFFAOYSA-N
XLogP2.57
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate?
The IUPAC name of 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate (CID 89339445) is 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate.
What is the SMILES notation for 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate?
The canonical SMILES for 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate is CCOC(C)OC(=O)C(C#N)=C1C=C(C)OC(C)=C1.
What is the InChIKey of 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate?
The InChIKey is ZEZAJCOYOBNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-5-17-11(4)19-14(16)13(8-15)12-6-9(2)18-10(3)7-12/h6-7,11H,5H2,1-4H3.
What are the key properties of 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate?
1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate has a molecular weight of 263.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate is sourced from PubChem (CID 89339445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).