ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate

C13H20N2O3 — CID 156715054

IUPACethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(OCC)/C(C)=C/N(C)C
InChIInChI=1S/C13H20N2O3/c1-6-17-12(10(3)9-15(4)5)11(8-14)13(16)18-7-2/h9H,6-7H2,1-5H3/b10-9+,12-11-
InChIKeyPGLTZDSXFANGEB-PVHUKWJHSA-N
MW252.31 g/mol
LogP1.83
Rot. Bonds6

About ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate

ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate (PubChem CID 156715054) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
PubChem CID156715054
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(OCC)/C(C)=C/N(C)C
InChIInChI=1S/C13H20N2O3/c1-6-17-12(10(3)9-15(4)5)11(8-14)13(16)18-7-2/h9H,6-7H2,1-5H3/b10-9+,12-11-
InChIKeyPGLTZDSXFANGEB-PVHUKWJHSA-N
XLogP1.83
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
CID 159853173
CID 159853173
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
ethyl (Z)-3-(dimethylamino)-2-(2-methylidenehydrazinyl)prop-2-enoate
CID 166767336
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate (CID 156715054) is ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate is CCOC(=O)/C(C#N)=C(OCC)/C(C)=C/N(C)C.
What is the InChIKey of ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate?
The InChIKey is PGLTZDSXFANGEB-PVHUKWJHSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-17-12(10(3)9-15(4)5)11(8-14)13(16)18-7-2/h9H,6-7H2,1-5H3/b10-9+,12-11-.
What are the key properties of ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate?
ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate has a molecular weight of 252.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 156715054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).