ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate

C15H23NO2 — CID 4599378

IUPACethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H23NO2/c1-5-18-14(17)13(10-16)11-6-8-12(9-7-11)15(2,3)4/h12H,5-9H2,1-4H3/b13-11-
InChIKeyVSBQQUAYJFHFJO-QBFSEMIESA-N
MW249.35 g/mol
LogP3.61
Rot. Bonds2

About ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate

ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate (PubChem CID 4599378) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate
PubChem CID4599378
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H23NO2/c1-5-18-14(17)13(10-16)11-6-8-12(9-7-11)15(2,3)4/h12H,5-9H2,1-4H3/b13-11-
InChIKeyVSBQQUAYJFHFJO-QBFSEMIESA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate?
The IUPAC name of ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate (CID 4599378) is ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate is CCOC(=O)C(C#N)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate?
The InChIKey is VSBQQUAYJFHFJO-QBFSEMIESA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-14(17)13(10-16)11-6-8-12(9-7-11)15(2,3)4/h12H,5-9H2,1-4H3/b13-11-.
What are the key properties of ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate?
ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate has a molecular weight of 249.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate is sourced from PubChem (CID 4599378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).