(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one

C24H31NO2 — CID 131965577

IUPAC(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC(C(=O)C#CC(/C=C\C)=C/CCC)CC1
InChIInChI=1S/C24H31NO2/c1-5-9-12-20(11-7-3)14-15-23(26)22-16-18-25(19-17-22)24(27)21(8-4)13-10-6-2/h6-8,10-13,22H,4-5,9,16-19H2,1-3H3/b10-6-,11-7-,20-12+,21-13+
InChIKeyHKHDTIBSFFWKDG-AQFCTFPZSA-N
MW365.52 g/mol
LogP4.79
Rot. Bonds7

About (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one

(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one (PubChem CID 131965577) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one.

Molecular Properties

Compound Name(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one
PubChem CID131965577
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC(C(=O)C#CC(/C=C\C)=C/CCC)CC1
InChIInChI=1S/C24H31NO2/c1-5-9-12-20(11-7-3)14-15-23(26)22-16-18-25(19-17-22)24(27)21(8-4)13-10-6-2/h6-8,10-13,22H,4-5,9,16-19H2,1-3H3/b10-6-,11-7-,20-12+,21-13+
InChIKeyHKHDTIBSFFWKDG-AQFCTFPZSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one?
The IUPAC name of (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one (CID 131965577) is (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one.
What is the SMILES notation for (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one?
The canonical SMILES for (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one is C=C/C(=C\C=C/C)C(=O)N1CCC(C(=O)C#CC(/C=C\C)=C/CCC)CC1.
What is the InChIKey of (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one?
The InChIKey is HKHDTIBSFFWKDG-AQFCTFPZSA-N. The full InChI is InChI=1S/C24H31NO2/c1-5-9-12-20(11-7-3)14-15-23(26)22-16-18-25(19-17-22)24(27)21(8-4)13-10-6-2/h6-8,10-13,22H,4-5,9,16-19H2,1-3H3/b10-6-,11-7-,20-12+,21-13+.
What are the key properties of (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one?
(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one has a molecular weight of 365.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one is sourced from PubChem (CID 131965577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).