ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate

C17H26N2O2 — CID 59289211

IUPACethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-6-12(3)19-14-8-13(9-17(4,5)10-14)15(11-18)16(20)21-7-2/h8,12,19H,6-7,9-10H2,1-5H3/b15-13+
InChIKeyQLVSMNLBTMEHQS-FYWRMAATSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds5

About ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate

ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (PubChem CID 59289211) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
PubChem CID59289211
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-6-12(3)19-14-8-13(9-17(4,5)10-14)15(11-18)16(20)21-7-2/h8,12,19H,6-7,9-10H2,1-5H3/b15-13+
InChIKeyQLVSMNLBTMEHQS-FYWRMAATSA-N
XLogP3.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
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-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (CID 59289211) is ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The InChIKey is QLVSMNLBTMEHQS-FYWRMAATSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-6-12(3)19-14-8-13(9-17(4,5)10-14)15(11-18)16(20)21-7-2/h8,12,19H,6-7,9-10H2,1-5H3/b15-13+.
What are the key properties of ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is sourced from PubChem (CID 59289211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).