4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid

C26H39NO3 — CID 16759346

IUPAC4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)O
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyHZMSBMNSIHSLPJ-KUBAVDMBSA-N
MW413.60 g/mol
LogP6.45
Rot. Bonds18

About 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid

4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid (PubChem CID 16759346) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid
PubChem CID16759346
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)O
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyHZMSBMNSIHSLPJ-KUBAVDMBSA-N
XLogP6.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid?
The IUPAC name of 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid (CID 16759346) is 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid?
The InChIKey is HZMSBMNSIHSLPJ-KUBAVDMBSA-N. The full InChI is InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid?
4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid has a molecular weight of 413.60 g/mol, XLogP of 6.45, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic acid is sourced from PubChem (CID 16759346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).