4-[methoxymethyl(dimethyl)azaniumyl]butanoate

C8H17NO3 — CID 90655237

IUPAC4-[methoxymethyl(dimethyl)azaniumyl]butanoate
SMILESCOC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-9(2,7-12-3)6-4-5-8(10)11/h4-7H2,1-3H3
InChIKeyOBYGPOUVLOKKKF-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.80
Rot. Bonds6

About 4-[methoxymethyl(dimethyl)azaniumyl]butanoate

4-[methoxymethyl(dimethyl)azaniumyl]butanoate (PubChem CID 90655237) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-[methoxymethyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[methoxymethyl(dimethyl)azaniumyl]butanoate
PubChem CID90655237
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name4-[methoxymethyl(dimethyl)azaniumyl]butanoate
SMILESCOC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-9(2,7-12-3)6-4-5-8(10)11/h4-7H2,1-3H3
InChIKeyOBYGPOUVLOKKKF-UHFFFAOYSA-N
XLogP-0.80
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.80
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'}

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Related Compounds

Gamma-Butyrobetaine
CID 725
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
Carpronium
CID 2582
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Butane, 1-acetoxy-4-dimethylamino-
CID 18334969
Methyl 1-pyrrolidinebutanoate
CID 30905
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407

Frequently Asked Questions

What is the IUPAC name of 4-[methoxymethyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[methoxymethyl(dimethyl)azaniumyl]butanoate (CID 90655237) is 4-[methoxymethyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[methoxymethyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[methoxymethyl(dimethyl)azaniumyl]butanoate is COC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[methoxymethyl(dimethyl)azaniumyl]butanoate?
The InChIKey is OBYGPOUVLOKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-9(2,7-12-3)6-4-5-8(10)11/h4-7H2,1-3H3.
What are the key properties of 4-[methoxymethyl(dimethyl)azaniumyl]butanoate?
4-[methoxymethyl(dimethyl)azaniumyl]butanoate has a molecular weight of 175.23 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxymethyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 90655237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).