(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one

C17H22N2O2 — CID 139520036

IUPAC(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one
SMILESC=CC(=O)N1CCN(/C(C=C)=C/C=C(\C=C)C(C)=O)CC1
InChIInChI=1S/C17H22N2O2/c1-5-15(14(4)20)8-9-16(6-2)18-10-12-19(13-11-18)17(21)7-3/h5-9H,1-3,10-13H2,4H3/b15-8+,16-9+
InChIKeyVDRXQARELPYZIL-BVXMOGEKSA-N
MW286.38 g/mol
LogP2.09
Rot. Bonds6

About (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one

(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one (PubChem CID 139520036) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one
PubChem CID139520036
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one
SMILESC=CC(=O)N1CCN(/C(C=C)=C/C=C(\C=C)C(C)=O)CC1
InChIInChI=1S/C17H22N2O2/c1-5-15(14(4)20)8-9-16(6-2)18-10-12-19(13-11-18)17(21)7-3/h5-9H,1-3,10-13H2,4H3/b15-8+,16-9+
InChIKeyVDRXQARELPYZIL-BVXMOGEKSA-N
XLogP2.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one (CID 139520036) is (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one is C=CC(=O)N1CCN(/C(C=C)=C/C=C(\C=C)C(C)=O)CC1.
What is the InChIKey of (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one?
The InChIKey is VDRXQARELPYZIL-BVXMOGEKSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-15(14(4)20)8-9-16(6-2)18-10-12-19(13-11-18)17(21)7-3/h5-9H,1-3,10-13H2,4H3/b15-8+,16-9+.
What are the key properties of (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one?
(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one is sourced from PubChem (CID 139520036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).