3-(8-methylnonoxy)propylazanium acetate

C15H33NO3 — CID 57376696

IUPAC3-(8-methylnonoxy)propylazanium acetate
SMILESCC(=O)[O-].CC(C)CCCCCCCOCCC[NH3+]
InChIInChI=1S/C13H29NO.C2H4O2/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14;1-2(3)4/h13H,3-12,14H2,1-2H3;1H3,(H,3,4)
InChIKeyBOKTVFODBQQGIH-UHFFFAOYSA-N
MW275.43 g/mol
LogP1.39
Rot. Bonds11

About 3-(8-methylnonoxy)propylazanium acetate

3-(8-methylnonoxy)propylazanium acetate (PubChem CID 57376696) has the molecular formula C15H33NO3 and a molecular weight of 275.43 g/mol. Its IUPAC name is 3-(8-methylnonoxy)propylazanium acetate.

Molecular Properties

Compound Name3-(8-methylnonoxy)propylazanium acetate
PubChem CID57376696
Molecular FormulaC15H33NO3
Molecular Weight275.43 g/mol
Exact Mass275.25
IUPAC Name3-(8-methylnonoxy)propylazanium acetate
SMILESCC(=O)[O-].CC(C)CCCCCCCOCCC[NH3+]
InChIInChI=1S/C13H29NO.C2H4O2/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14;1-2(3)4/h13H,3-12,14H2,1-2H3;1H3,(H,3,4)
InChIKeyBOKTVFODBQQGIH-UHFFFAOYSA-N
XLogP1.39
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methylnonoxy)propylazanium acetate?
The IUPAC name of 3-(8-methylnonoxy)propylazanium acetate (CID 57376696) is 3-(8-methylnonoxy)propylazanium acetate.
What is the SMILES notation for 3-(8-methylnonoxy)propylazanium acetate?
The canonical SMILES for 3-(8-methylnonoxy)propylazanium acetate is CC(=O)[O-].CC(C)CCCCCCCOCCC[NH3+].
What is the InChIKey of 3-(8-methylnonoxy)propylazanium acetate?
The InChIKey is BOKTVFODBQQGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO.C2H4O2/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14;1-2(3)4/h13H,3-12,14H2,1-2H3;1H3,(H,3,4).
What are the key properties of 3-(8-methylnonoxy)propylazanium acetate?
3-(8-methylnonoxy)propylazanium acetate has a molecular weight of 275.43 g/mol, XLogP of 1.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylnonoxy)propylazanium acetate is sourced from PubChem (CID 57376696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).