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

C21H34N2O2 — CID 42644310

IUPACethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,23H,6-10,12-13,15H2,1-5H3/b19-17+
InChIKeyWAXYGVIVDZVOJC-HTXNQAPBSA-N
MW346.52 g/mol
LogP4.88
Rot. Bonds9

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

ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 42644310) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID42644310
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nameethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,23H,6-10,12-13,15H2,1-5H3/b19-17+
InChIKeyWAXYGVIVDZVOJC-HTXNQAPBSA-N
XLogP4.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.88
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-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 42644310) is ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is WAXYGVIVDZVOJC-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,23H,6-10,12-13,15H2,1-5H3/b19-17+.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 346.52 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 42644310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).