(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione

C31H44N2O3 — CID 89432240

IUPAC(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione
SMILESCCC/C=C\C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C(=O)/C=C/C(C)=O)CC1
InChIInChI=1S/C31H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)32-25-27-33(28-26-32)31(36)24-23-29(2)34/h5-8,10-11,13-14,16-17,19-20,23-24H,3-4,9,12,15,18,21-22,25-28H2,1-2H3/b6-5-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyVKZDTECQPHTBOF-QYVBXWABSA-N
MW492.70 g/mol
LogP6.28
Rot. Bonds16

About (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione

(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione (PubChem CID 89432240) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione
PubChem CID89432240
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione
SMILESCCC/C=C\C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C(=O)/C=C/C(C)=O)CC1
InChIInChI=1S/C31H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)32-25-27-33(28-26-32)31(36)24-23-29(2)34/h5-8,10-11,13-14,16-17,19-20,23-24H,3-4,9,12,15,18,21-22,25-28H2,1-2H3/b6-5-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyVKZDTECQPHTBOF-QYVBXWABSA-N
XLogP6.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione?
The IUPAC name of (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione (CID 89432240) is (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione is CCC/C=C\C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C(=O)/C=C/C(C)=O)CC1.
What is the InChIKey of (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione?
The InChIKey is VKZDTECQPHTBOF-QYVBXWABSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)32-25-27-33(28-26-32)31(36)24-23-29(2)34/h5-8,10-11,13-14,16-17,19-20,23-24H,3-4,9,12,15,18,21-22,25-28H2,1-2H3/b6-5-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+.
What are the key properties of (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione?
(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione has a molecular weight of 492.70 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 89432240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).