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

C16H26N2O2 — CID 88900633

IUPACoctyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C\C=C\N(C)C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-13-20-16(19)15(14-17)11-10-12-18(2)3/h10-12H,4-9,13H2,1-3H3/b12-10+,15-11-
InChIKeyPFZFQDHVIRSZTF-NJFTWXLASA-N
MW278.40 g/mol
LogP3.42
Rot. Bonds10

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

octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 88900633) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
PubChem CID88900633
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameoctyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C\C=C\N(C)C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-13-20-16(19)15(14-17)11-10-12-18(2)3/h10-12H,4-9,13H2,1-3H3/b12-10+,15-11-
InChIKeyPFZFQDHVIRSZTF-NJFTWXLASA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.42
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'}

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Related Compounds

butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
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
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
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
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
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
CID 88900920

Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (CID 88900633) is octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is CCCCCCCCOC(=O)/C(C#N)=C\C=C\N(C)C.
What is the InChIKey of octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is PFZFQDHVIRSZTF-NJFTWXLASA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-13-20-16(19)15(14-17)11-10-12-18(2)3/h10-12H,4-9,13H2,1-3H3/b12-10+,15-11-.
What are the key properties of octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 278.40 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 88900633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).