3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate

C25H49NO5 — CID 53481632

IUPAC3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
InChIKeyQAIWREXEZLJMTC-UHFFFAOYSA-N
MW443.67 g/mol
LogP3.98
Rot. Bonds21

About 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 53481632) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID53481632
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Name3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
InChIKeyQAIWREXEZLJMTC-UHFFFAOYSA-N
XLogP3.98
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 53481632) is 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is QAIWREXEZLJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3.
What are the key properties of 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 443.67 g/mol, XLogP of 3.98, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53481632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).