1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one

C15H20N2O — CID 139520063

IUPAC1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C/C=C\C(=C/C=C)N1CCN(C(=O)C=C)CC1
InChIInChI=1S/C15H20N2O/c1-4-7-9-14(8-5-2)16-10-12-17(13-11-16)15(18)6-3/h4-9H,1-3,10-13H2/b9-7-,14-8+
InChIKeyJOPVVPPWEYXZKX-JIAHQVGESA-N
MW244.34 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139520063) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139520063
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C/C=C\C(=C/C=C)N1CCN(C(=O)C=C)CC1
InChIInChI=1S/C15H20N2O/c1-4-7-9-14(8-5-2)16-10-12-17(13-11-16)15(18)6-3/h4-9H,1-3,10-13H2/b9-7-,14-8+
InChIKeyJOPVVPPWEYXZKX-JIAHQVGESA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139520063) is 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C/C=C\C(=C/C=C)N1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JOPVVPPWEYXZKX-JIAHQVGESA-N. The full InChI is InChI=1S/C15H20N2O/c1-4-7-9-14(8-5-2)16-10-12-17(13-11-16)15(18)6-3/h4-9H,1-3,10-13H2/b9-7-,14-8+.
What are the key properties of 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139520063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).