3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

C22H43NO4 — CID 134160338

IUPAC3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-19(2)15-13-11-9-7-6-8-10-12-14-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3
InChIKeyZXSCUWOHNPYHGO-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.69
Rot. Bonds17

About 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 134160338) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID134160338
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-19(2)15-13-11-9-7-6-8-10-12-14-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3
InChIKeyZXSCUWOHNPYHGO-UHFFFAOYSA-N
XLogP3.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.69
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-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354

Frequently Asked Questions

What is the IUPAC name of 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 134160338) is 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate is CC(C)CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZXSCUWOHNPYHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-19(2)15-13-11-9-7-6-8-10-12-14-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3.
What are the key properties of 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 385.59 g/mol, XLogP of 3.69, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134160338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).