ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate

C14H19NO3 — CID 138478802

IUPACethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/CCOC2(CCCC2)C1
InChIInChI=1S/C14H19NO3/c1-2-17-13(16)12(10-15)11-5-8-18-14(9-11)6-3-4-7-14/h2-9H2,1H3/b12-11-
InChIKeyLROZLYVQBNYPPZ-QXMHVHEDSA-N
MW249.31 g/mol
LogP2.49
Rot. Bonds2

About ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate

ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate (PubChem CID 138478802) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
PubChem CID138478802
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/CCOC2(CCCC2)C1
InChIInChI=1S/C14H19NO3/c1-2-17-13(16)12(10-15)11-5-8-18-14(9-11)6-3-4-7-14/h2-9H2,1H3/b12-11-
InChIKeyLROZLYVQBNYPPZ-QXMHVHEDSA-N
XLogP2.49
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid
CID 174937428
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583
ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate
CID 12885972
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569
ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate
CID 137183880
ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
CID 3004324

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate (CID 138478802) is ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate is CCOC(=O)/C(C#N)=C1/CCOC2(CCCC2)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate?
The InChIKey is LROZLYVQBNYPPZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-17-13(16)12(10-15)11-5-8-18-14(9-11)6-3-4-7-14/h2-9H2,1H3/b12-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate has a molecular weight of 249.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate is sourced from PubChem (CID 138478802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).