3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

C29H47NO4 — CID 53477839

IUPAC3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+
InChIKeyAOSDFVDGMYPTHD-NQXOOMTHSA-N
MW473.70 g/mol
LogP5.45
Rot. Bonds20

About 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53477839) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID53477839
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+
InChIKeyAOSDFVDGMYPTHD-NQXOOMTHSA-N
XLogP5.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 53477839) is 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is AOSDFVDGMYPTHD-NQXOOMTHSA-N. The full InChI is InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+.
What are the key properties of 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 473.70 g/mol, XLogP of 5.45, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53477839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).