3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate

C25H47NO5 — CID 78076337

IUPAC3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3
InChIKeyYBCVTTMMURGSEY-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.75
Rot. Bonds20

About 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 78076337) has the molecular formula C25H47NO5 and a molecular weight of 441.65 g/mol. Its IUPAC name is 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID78076337
Molecular FormulaC25H47NO5
Molecular Weight441.65 g/mol
Exact Mass441.35
IUPAC Name3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3
InChIKeyYBCVTTMMURGSEY-UHFFFAOYSA-N
XLogP3.75
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 169441884
[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
CID 156962496

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate (CID 78076337) is 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCCC=CCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is YBCVTTMMURGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3.
What are the key properties of 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 441.65 g/mol, XLogP of 3.75, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 78076337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).