3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

C24H47NO4 — CID 156961068

IUPAC3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-21(2)17-18-24(28)29-22(19-23(26)27)20-25(3,4)5/h21-22H,6-20H2,1-5H3
InChIKeyWOWAELCASXYBCH-UHFFFAOYSA-N
MW413.64 g/mol
LogP4.47
Rot. Bonds19

About 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156961068) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156961068
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-21(2)17-18-24(28)29-22(19-23(26)27)20-25(3,4)5/h21-22H,6-20H2,1-5H3
InChIKeyWOWAELCASXYBCH-UHFFFAOYSA-N
XLogP4.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
[3-carboxy-2-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156961068) is 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is WOWAELCASXYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-21(2)17-18-24(28)29-22(19-23(26)27)20-25(3,4)5/h21-22H,6-20H2,1-5H3.
What are the key properties of 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 413.64 g/mol, XLogP of 4.47, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).