3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

C23H45NO5 — CID 87185405

IUPAC3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C23H45NO5/c1-24(2,3)20-21(19-22(26)27)29-23(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25/h21,25H,4-20H2,1-3H3
InChIKeyOMMZVRQHBRAUHL-UHFFFAOYSA-N
MW415.62 g/mol
LogP3.20
Rot. Bonds20

About 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 87185405) has the molecular formula C23H45NO5 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID87185405
Molecular FormulaC23H45NO5
Molecular Weight415.62 g/mol
Exact Mass415.33
IUPAC Name3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C23H45NO5/c1-24(2,3)20-21(19-22(26)27)29-23(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25/h21,25H,4-20H2,1-3H3
InChIKeyOMMZVRQHBRAUHL-UHFFFAOYSA-N
XLogP3.20
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.20
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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Related Compounds

CID 11953816
CID 11953816
CID 3246939
CID 3246939
CID 461
CID 461
CID 3006797
CID 3006797
CID 167760
CID 167760
CID 53481660
CID 53481660
CID 449186
CID 449186
CID 168381
CID 168381
CID 53477791
CID 53477791
CID 363417
CID 363417
CID 6604733
CID 6604733
CID 168382
CID 168382

Frequently Asked Questions

What is the IUPAC name of 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 87185405) is 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is OMMZVRQHBRAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO5/c1-24(2,3)20-21(19-22(26)27)29-23(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25/h21,25H,4-20H2,1-3H3.
What are the key properties of 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 415.62 g/mol, XLogP of 3.20, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87185405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).