butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate

C12H18N2O2 — CID 88900556

IUPACbutyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCCCCOC(=O)/C(C#N)=C\C=C\N(C)C
InChIInChI=1S/C12H18N2O2/c1-4-5-9-16-12(15)11(10-13)7-6-8-14(2)3/h6-8H,4-5,9H2,1-3H3/b8-6+,11-7-
InChIKeyPZLBYFZRUZVNEZ-VJUDZZRDSA-N
MW222.29 g/mol
LogP1.85
Rot. Bonds6

About butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate

butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 88900556) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
PubChem CID88900556
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namebutyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCCCCOC(=O)/C(C#N)=C\C=C\N(C)C
InChIInChI=1S/C12H18N2O2/c1-4-5-9-16-12(15)11(10-13)7-6-8-14(2)3/h6-8H,4-5,9H2,1-3H3/b8-6+,11-7-
InChIKeyPZLBYFZRUZVNEZ-VJUDZZRDSA-N
XLogP1.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate with MolForge

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Related Compounds

octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
3-[(2E,4E)-2-amino-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoyl]oxypropyl (2E,4E)-2-cyano-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 88900938

Frequently Asked Questions

What is the IUPAC name of butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (CID 88900556) is butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is CCCCOC(=O)/C(C#N)=C\C=C\N(C)C.
What is the InChIKey of butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is PZLBYFZRUZVNEZ-VJUDZZRDSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-5-9-16-12(15)11(10-13)7-6-8-14(2)3/h6-8H,4-5,9H2,1-3H3/b8-6+,11-7-.
What are the key properties of butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 222.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 88900556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).