ethyl acetate;triethyl(hydroxymethyl)azanium

C11H26NO3+ — CID 87142545

IUPACethyl acetate;triethyl(hydroxymethyl)azanium
SMILESCCOC(C)=O.CC[N+](CC)(CC)CO
InChIInChI=1S/C7H18NO.C4H8O2/c1-4-8(5-2,6-3)7-9;1-3-6-4(2)5/h9H,4-7H2,1-3H3;3H2,1-2H3/q+1;
InChIKeyAYLLQPWPLJPBGR-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.38
Rot. Bonds5

About ethyl acetate;triethyl(hydroxymethyl)azanium

ethyl acetate;triethyl(hydroxymethyl)azanium (PubChem CID 87142545) has the molecular formula C11H26NO3+ and a molecular weight of 220.33 g/mol. Its IUPAC name is ethyl acetate;triethyl(hydroxymethyl)azanium.

Molecular Properties

Compound Nameethyl acetate;triethyl(hydroxymethyl)azanium
PubChem CID87142545
Molecular FormulaC11H26NO3+
Molecular Weight220.33 g/mol
Exact Mass220.19
IUPAC Nameethyl acetate;triethyl(hydroxymethyl)azanium
SMILESCCOC(C)=O.CC[N+](CC)(CC)CO
InChIInChI=1S/C7H18NO.C4H8O2/c1-4-8(5-2,6-3)7-9;1-3-6-4(2)5/h9H,4-7H2,1-3H3;3H2,1-2H3/q+1;
InChIKeyAYLLQPWPLJPBGR-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
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

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ethyl acetate;octacontahydrate
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ethyl acetate;pentacontahydrate
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ethyl acetate;trihydrochloride
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ethyl acetate;dihydrochloride
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ethyl acetate;methanol
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CID 173286699

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;triethyl(hydroxymethyl)azanium?
The IUPAC name of ethyl acetate;triethyl(hydroxymethyl)azanium (CID 87142545) is ethyl acetate;triethyl(hydroxymethyl)azanium.
What is the SMILES notation for ethyl acetate;triethyl(hydroxymethyl)azanium?
The canonical SMILES for ethyl acetate;triethyl(hydroxymethyl)azanium is CCOC(C)=O.CC[N+](CC)(CC)CO.
What is the InChIKey of ethyl acetate;triethyl(hydroxymethyl)azanium?
The InChIKey is AYLLQPWPLJPBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO.C4H8O2/c1-4-8(5-2,6-3)7-9;1-3-6-4(2)5/h9H,4-7H2,1-3H3;3H2,1-2H3/q+1;.
What are the key properties of ethyl acetate;triethyl(hydroxymethyl)azanium?
ethyl acetate;triethyl(hydroxymethyl)azanium has a molecular weight of 220.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;triethyl(hydroxymethyl)azanium is sourced from PubChem (CID 87142545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).