ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate

C15H21NO4 — CID 70845171

IUPACethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
SMILESCCOC(=O)CC1CCCCC1=C(C#N)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)9-11-7-5-6-8-12(11)13(10-16)15(18)20-4-2/h11H,3-9H2,1-2H3
InChIKeyDNXFWYNEEXYNGU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate

ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate (PubChem CID 70845171) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
PubChem CID70845171
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
SMILESCCOC(=O)CC1CCCCC1=C(C#N)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)9-11-7-5-6-8-12(11)13(10-16)15(18)20-4-2/h11H,3-9H2,1-2H3
InChIKeyDNXFWYNEEXYNGU-UHFFFAOYSA-N
XLogP2.51
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl 2-[(1R,2Z)-2-ethylidenecyclohexyl]acetate
CID 177482165
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
CID 3360903
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-(2-methylcyclohex-2-en-1-yl)acetate
CID 10726121
ethyl 2-(2-ethylcyclopentylidene)propanoate
CID 104865535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate (CID 70845171) is ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate is CCOC(=O)CC1CCCCC1=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate?
The InChIKey is DNXFWYNEEXYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-19-14(17)9-11-7-5-6-8-12(11)13(10-16)15(18)20-4-2/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate?
ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate has a molecular weight of 279.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate is sourced from PubChem (CID 70845171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).