ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C17H26N2O2 — CID 58175135

IUPACethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-6-19(7-2)14-9-13(10-17(4,5)11-14)15(12-18)16(20)21-8-3/h9H,6-8,10-11H2,1-5H3/b15-13+
InChIKeyQZKRRQIPRGKMOV-FYWRMAATSA-N
MW290.41 g/mol
LogP3.42
Rot. Bonds5

About ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 58175135) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID58175135
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-6-19(7-2)14-9-13(10-17(4,5)11-14)15(12-18)16(20)21-8-3/h9H,6-8,10-11H2,1-5H3/b15-13+
InChIKeyQZKRRQIPRGKMOV-FYWRMAATSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 58175135) is ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is QZKRRQIPRGKMOV-FYWRMAATSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-6-19(7-2)14-9-13(10-17(4,5)11-14)15(12-18)16(20)21-8-3/h9H,6-8,10-11H2,1-5H3/b15-13+.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 290.41 g/mol, XLogP of 3.42, 5 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-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 58175135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).