3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate

C19H37NO4 — CID 156960975

IUPAC3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO4/c1-6-7-8-11-16(2)12-9-10-13-19(23)24-17(14-18(21)22)15-20(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyUPEVMSKCAPFMHH-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.52
Rot. Bonds14

About 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156960975) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156960975
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO4/c1-6-7-8-11-16(2)12-9-10-13-19(23)24-17(14-18(21)22)15-20(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyUPEVMSKCAPFMHH-UHFFFAOYSA-N
XLogP2.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.52
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-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961068
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156960975) is 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is UPEVMSKCAPFMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-6-7-8-11-16(2)12-9-10-13-19(23)24-17(14-18(21)22)15-20(3,4)5/h16-17H,6-15H2,1-5H3.
What are the key properties of 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 343.51 g/mol, XLogP of 2.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156960975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).