(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate

C25H41NO4 — CID 171117727

IUPAC(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,15-16,18-19,23H,5-8,11,14,17,20-22H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t23-/m1/s1
InChIKeyWRGSIKYPDOXSRA-PZSIIWHGSA-N
MW419.61 g/mol
LogP4.11
Rot. Bonds17

About (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate

(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 171117727) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID171117727
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,15-16,18-19,23H,5-8,11,14,17,20-22H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t23-/m1/s1
InChIKeyWRGSIKYPDOXSRA-PZSIIWHGSA-N
XLogP4.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.11
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'}

Analyze (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 171117727) is (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is WRGSIKYPDOXSRA-PZSIIWHGSA-N. The full InChI is InChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,15-16,18-19,23H,5-8,11,14,17,20-22H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t23-/m1/s1.
What are the key properties of (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 419.61 g/mol, XLogP of 4.11, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 171117727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).