3-methoxy-3-oxopropanoate;tetrapropylazanium

C16H33NO4 — CID 159144193

IUPAC3-methoxy-3-oxopropanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.COC(=O)CC(=O)[O-]
InChIInChI=1S/C12H28N.C4H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-8-4(7)2-3(5)6/h5-12H2,1-4H3;2H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyKILWRHWUGCWQNC-UHFFFAOYSA-M
MW303.44 g/mol
LogP1.74
Rot. Bonds10

About 3-methoxy-3-oxopropanoate;tetrapropylazanium

3-methoxy-3-oxopropanoate;tetrapropylazanium (PubChem CID 159144193) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is 3-methoxy-3-oxopropanoate;tetrapropylazanium.

Molecular Properties

Compound Name3-methoxy-3-oxopropanoate;tetrapropylazanium
PubChem CID159144193
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name3-methoxy-3-oxopropanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.COC(=O)CC(=O)[O-]
InChIInChI=1S/C12H28N.C4H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-8-4(7)2-3(5)6/h5-12H2,1-4H3;2H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyKILWRHWUGCWQNC-UHFFFAOYSA-M
XLogP1.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxopropanoate;tetrapropylazanium?
The IUPAC name of 3-methoxy-3-oxopropanoate;tetrapropylazanium (CID 159144193) is 3-methoxy-3-oxopropanoate;tetrapropylazanium.
What is the SMILES notation for 3-methoxy-3-oxopropanoate;tetrapropylazanium?
The canonical SMILES for 3-methoxy-3-oxopropanoate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.COC(=O)CC(=O)[O-].
What is the InChIKey of 3-methoxy-3-oxopropanoate;tetrapropylazanium?
The InChIKey is KILWRHWUGCWQNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C4H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-8-4(7)2-3(5)6/h5-12H2,1-4H3;2H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of 3-methoxy-3-oxopropanoate;tetrapropylazanium?
3-methoxy-3-oxopropanoate;tetrapropylazanium has a molecular weight of 303.44 g/mol, XLogP of 1.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxopropanoate;tetrapropylazanium is sourced from PubChem (CID 159144193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).