(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial

C27H27NO2 — CID 163521145

IUPAC(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial
SMILES[H]/N=C/C(=C\C=C\C(C=C)=C\C=C\C=C(C=C)\C=C\C=C(C=C)\C=C\C=O)/C=C/C=O
InChIInChI=1S/C27H27NO2/c1-4-24(15-9-16-26(6-3)19-11-21-29)13-7-8-14-25(5-2)17-10-18-27(23-28)20-12-22-30/h4-23,28H,1-3H2/b8-7+,15-9+,17-10+,19-11+,20-12+,24-13+,25-14+,26-16+,27-18-,28-23+
InChIKeyDKXJHBKVRUIUJH-UBENESHOSA-N
MW397.52 g/mol
LogP6.08
Rot. Bonds14

About (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial

(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial (PubChem CID 163521145) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial
PubChem CID163521145
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial
SMILES[H]/N=C/C(=C\C=C\C(C=C)=C\C=C\C=C(C=C)\C=C\C=C(C=C)\C=C\C=O)/C=C/C=O
InChIInChI=1S/C27H27NO2/c1-4-24(15-9-16-26(6-3)19-11-21-29)13-7-8-14-25(5-2)17-10-18-27(23-28)20-12-22-30/h4-23,28H,1-3H2/b8-7+,15-9+,17-10+,19-11+,20-12+,24-13+,25-14+,26-16+,27-18-,28-23+
InChIKeyDKXJHBKVRUIUJH-UBENESHOSA-N
XLogP6.08
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial (CID 163521145) is (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial is [H]/N=C/C(=C\C=C\C(C=C)=C\C=C\C=C(C=C)\C=C\C=C(C=C)\C=C\C=O)/C=C/C=O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial?
The InChIKey is DKXJHBKVRUIUJH-UBENESHOSA-N. The full InChI is InChI=1S/C27H27NO2/c1-4-24(15-9-16-26(6-3)19-11-21-29)13-7-8-14-25(5-2)17-10-18-27(23-28)20-12-22-30/h4-23,28H,1-3H2/b8-7+,15-9+,17-10+,19-11+,20-12+,24-13+,25-14+,26-16+,27-18-,28-23+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial?
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial has a molecular weight of 397.52 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13-tris(ethenyl)-17-methanimidoylicosa-2,4,6,8,10,12,14,16,18-nonaenedial is sourced from PubChem (CID 163521145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).