ethoxymethyl(trimethyl)azanium;pentanoate

C11H25NO3 — CID 87071250

IUPACethoxymethyl(trimethyl)azanium;pentanoate
SMILESCCCCC(=O)[O-].CCOC[N+](C)(C)C
InChIInChI=1S/C6H16NO.C5H10O2/c1-5-8-6-7(2,3)4;1-2-3-4-5(6)7/h5-6H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyMDSKPHFQAGWSFJ-UHFFFAOYSA-M
MW219.32 g/mol
LogP0.61
Rot. Bonds6

About ethoxymethyl(trimethyl)azanium;pentanoate

ethoxymethyl(trimethyl)azanium;pentanoate (PubChem CID 87071250) has the molecular formula C11H25NO3 and a molecular weight of 219.32 g/mol. Its IUPAC name is ethoxymethyl(trimethyl)azanium;pentanoate.

Molecular Properties

Compound Nameethoxymethyl(trimethyl)azanium;pentanoate
PubChem CID87071250
Molecular FormulaC11H25NO3
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Nameethoxymethyl(trimethyl)azanium;pentanoate
SMILESCCCCC(=O)[O-].CCOC[N+](C)(C)C
InChIInChI=1S/C6H16NO.C5H10O2/c1-5-8-6-7(2,3)4;1-2-3-4-5(6)7/h5-6H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyMDSKPHFQAGWSFJ-UHFFFAOYSA-M
XLogP0.61
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethoxymethyl(trimethyl)azanium;pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium tris(pentanoate)
CID 21124108
barium(2+);bis(pentanoate)
CID 14619942
tris(pentanoate);rhodium(3+)
CID 51036063
iodanium pentanoate
CID 87769963
gold(3+);tris(pentanoate)
CID 157094863
gallium tris(pentanoate)
CID 173230335
2-ethoxyethyl(triethyl)azanium;pentanoate
CID 87070975
methylazanium;pentanoate
CID 87904000
hexadecanoate;tetramethylazanium
CID 14251637
pentanoate;triethyl(methoxymethyl)azanium
CID 140577540
hexanoate;trimethyl(nonyl)azanium
CID 139992279
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl(trimethyl)azanium;pentanoate?
The IUPAC name of ethoxymethyl(trimethyl)azanium;pentanoate (CID 87071250) is ethoxymethyl(trimethyl)azanium;pentanoate.
What is the SMILES notation for ethoxymethyl(trimethyl)azanium;pentanoate?
The canonical SMILES for ethoxymethyl(trimethyl)azanium;pentanoate is CCCCC(=O)[O-].CCOC[N+](C)(C)C.
What is the InChIKey of ethoxymethyl(trimethyl)azanium;pentanoate?
The InChIKey is MDSKPHFQAGWSFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.C5H10O2/c1-5-8-6-7(2,3)4;1-2-3-4-5(6)7/h5-6H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of ethoxymethyl(trimethyl)azanium;pentanoate?
ethoxymethyl(trimethyl)azanium;pentanoate has a molecular weight of 219.32 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl(trimethyl)azanium;pentanoate is sourced from PubChem (CID 87071250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).