(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C30H46N2O3 — CID 58348971

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC/C=C/C(=O)NCCOCCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-4+
InChIKeyIZSPMSZLKQGGRH-AIRLAOTCSA-N
MW482.71 g/mol
LogP6.29
Rot. Bonds21

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 58348971) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID58348971
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC/C=C/C(=O)NCCOCCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-4+
InChIKeyIZSPMSZLKQGGRH-AIRLAOTCSA-N
XLogP6.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 58348971) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide is C/C=C/C(=O)NCCOCCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is IZSPMSZLKQGGRH-AIRLAOTCSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-4+.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 482.71 g/mol, XLogP of 6.29, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 58348971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).