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

C25H38O4 — CID 138171052

IUPAC2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)29-23(2)25(27)28/h4-5,7-8,10-11,13-14,16-17,23H,3,6,9,12,15,18-22H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHPPPEVXCAJEFPB-JEBPEJKESA-N
MW402.58 g/mol
LogP6.70
Rot. Bonds17

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

2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid (PubChem CID 138171052) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid
PubChem CID138171052
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)29-23(2)25(27)28/h4-5,7-8,10-11,13-14,16-17,23H,3,6,9,12,15,18-22H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHPPPEVXCAJEFPB-JEBPEJKESA-N
XLogP6.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.70
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]oxypropanoic acid?
The IUPAC name of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid (CID 138171052) is 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid?
The canonical SMILES for 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid?
The InChIKey is HPPPEVXCAJEFPB-JEBPEJKESA-N. The full InChI is InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)29-23(2)25(27)28/h4-5,7-8,10-11,13-14,16-17,23H,3,6,9,12,15,18-22H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid?
2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropanoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.70, 17 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]oxypropanoic acid is sourced from PubChem (CID 138171052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).