octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate

C19H30N2O2 — CID 88900524

IUPACoctyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C\C=C\N1CCCCC1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-16-23-19(22)18(17-20)12-11-15-21-13-8-7-9-14-21/h11-12,15H,2-10,13-14,16H2,1H3/b15-11+,18-12-
InChIKeyCZQYYZKUEVYDAQ-YGPCBGHTSA-N
MW318.46 g/mol
LogP4.34
Rot. Bonds10

About octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate

octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate (PubChem CID 88900524) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
PubChem CID88900524
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nameoctyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C\C=C\N1CCCCC1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-16-23-19(22)18(17-20)12-11-15-21-13-8-7-9-14-21/h11-12,15H,2-10,13-14,16H2,1H3/b15-11+,18-12-
InChIKeyCZQYYZKUEVYDAQ-YGPCBGHTSA-N
XLogP4.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.34
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

octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile;2-ethylhexyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;2-ethylhexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octan-2-yl (2E,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-[ethyl(methyl)amino]penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate;propan-2-yl (2E,4E)-5-[3-[[(1E,3E)-4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl]-methylamino]propyl-methylamino]-2-ethynylpenta-2,4-dienoate
CID 158315677
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303

Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate?
The IUPAC name of octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate (CID 88900524) is octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate.
What is the SMILES notation for octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate?
The canonical SMILES for octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate is CCCCCCCCOC(=O)/C(C#N)=C\C=C\N1CCCCC1.
What is the InChIKey of octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate?
The InChIKey is CZQYYZKUEVYDAQ-YGPCBGHTSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-16-23-19(22)18(17-20)12-11-15-21-13-8-7-9-14-21/h11-12,15H,2-10,13-14,16H2,1H3/b15-11+,18-12-.
What are the key properties of octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate?
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate has a molecular weight of 318.46 g/mol, XLogP of 4.34, 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-piperidin-1-ylpenta-2,4-dienoate is sourced from PubChem (CID 88900524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).