(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

C25H43NO4 — CID 53477821

IUPAC(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3/b7-6-,10-9-,13-12-/t23-/m0/s1
InChIKeyDFVGGGHKDAHYIU-UHMZJXMFSA-N
MW421.62 g/mol
LogP4.68
Rot. Bonds18

About (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53477821) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID53477821
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3/b7-6-,10-9-,13-12-/t23-/m0/s1
InChIKeyDFVGGGHKDAHYIU-UHMZJXMFSA-N
XLogP4.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 53477821) is (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is DFVGGGHKDAHYIU-UHMZJXMFSA-N. The full InChI is InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3/b7-6-,10-9-,13-12-/t23-/m0/s1.
What are the key properties of (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
(4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 421.62 g/mol, XLogP of 4.68, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53477821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).