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

C17H33NO4 — CID 156960935

IUPAC3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H33NO4/c1-6-9-14(2)10-7-8-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyPAYWZNRELVNALI-UHFFFAOYSA-N
MW315.45 g/mol
LogP1.74
Rot. Bonds12

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

3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156960935) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156960935
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H33NO4/c1-6-9-14(2)10-7-8-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyPAYWZNRELVNALI-UHFFFAOYSA-N
XLogP1.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.74
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-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
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-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961068
[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961025
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156960935) is 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCC(C)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is PAYWZNRELVNALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-6-9-14(2)10-7-8-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3.
What are the key properties of 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 315.45 g/mol, XLogP of 1.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156960935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).