2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid

C26H40O4 — CID 138248254

IUPAC2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C26H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(4-2)26(28)29/h5-6,8-9,11-12,14-15,17-18,24H,3-4,7,10,13,16,19-23H2,1-2H3,(H,28,29)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyQVKJPSPUZATHRU-AAQCHOMXSA-N
MW416.60 g/mol
LogP7.09
Rot. Bonds18

About 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid

2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid (PubChem CID 138248254) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid
PubChem CID138248254
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C26H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(4-2)26(28)29/h5-6,8-9,11-12,14-15,17-18,24H,3-4,7,10,13,16,19-23H2,1-2H3,(H,28,29)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyQVKJPSPUZATHRU-AAQCHOMXSA-N
XLogP7.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid?
The IUPAC name of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid (CID 138248254) is 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid.
What is the SMILES notation for 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid?
The canonical SMILES for 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O.
What is the InChIKey of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid?
The InChIKey is QVKJPSPUZATHRU-AAQCHOMXSA-N. The full InChI is InChI=1S/C26H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(4-2)26(28)29/h5-6,8-9,11-12,14-15,17-18,24H,3-4,7,10,13,16,19-23H2,1-2H3,(H,28,29)/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid?
2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid has a molecular weight of 416.60 g/mol, XLogP of 7.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxybutanoic acid is sourced from PubChem (CID 138248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).