pentanoate;triethyl(methoxymethyl)azanium

C13H29NO3 — CID 140577540

IUPACpentanoate;triethyl(methoxymethyl)azanium
SMILESCCCCC(=O)[O-].CC[N+](CC)(CC)COC
InChIInChI=1S/C8H20NO.C5H10O2/c1-5-9(6-2,7-3)8-10-4;1-2-3-4-5(6)7/h5-8H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyIUJXFLZUCKPSFI-UHFFFAOYSA-M
MW247.38 g/mol
LogP1.39
Rot. Bonds8

About pentanoate;triethyl(methoxymethyl)azanium

pentanoate;triethyl(methoxymethyl)azanium (PubChem CID 140577540) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is pentanoate;triethyl(methoxymethyl)azanium.

Molecular Properties

Compound Namepentanoate;triethyl(methoxymethyl)azanium
PubChem CID140577540
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Namepentanoate;triethyl(methoxymethyl)azanium
SMILESCCCCC(=O)[O-].CC[N+](CC)(CC)COC
InChIInChI=1S/C8H20NO.C5H10O2/c1-5-9(6-2,7-3)8-10-4;1-2-3-4-5(6)7/h5-8H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyIUJXFLZUCKPSFI-UHFFFAOYSA-M
XLogP1.39
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.39
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

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
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
ethoxymethyl(trimethyl)azanium;pentanoate
CID 87071250
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of pentanoate;triethyl(methoxymethyl)azanium?
The IUPAC name of pentanoate;triethyl(methoxymethyl)azanium (CID 140577540) is pentanoate;triethyl(methoxymethyl)azanium.
What is the SMILES notation for pentanoate;triethyl(methoxymethyl)azanium?
The canonical SMILES for pentanoate;triethyl(methoxymethyl)azanium is CCCCC(=O)[O-].CC[N+](CC)(CC)COC.
What is the InChIKey of pentanoate;triethyl(methoxymethyl)azanium?
The InChIKey is IUJXFLZUCKPSFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.C5H10O2/c1-5-9(6-2,7-3)8-10-4;1-2-3-4-5(6)7/h5-8H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of pentanoate;triethyl(methoxymethyl)azanium?
pentanoate;triethyl(methoxymethyl)azanium has a molecular weight of 247.38 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoate;triethyl(methoxymethyl)azanium is sourced from PubChem (CID 140577540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).