methyl acetate;trimethyl(prop-2-enoyloxy)azanium

C9H18NO4+ — CID 174963465

IUPACmethyl acetate;trimethyl(prop-2-enoyloxy)azanium
SMILESC=CC(=O)O[N+](C)(C)C.COC(C)=O
InChIInChI=1S/C6H12NO2.C3H6O2/c1-5-6(8)9-7(2,3)4;1-3(4)5-2/h5H,1H2,2-4H3;1-2H3/q+1;
InChIKeyJXEZXAMTVKHPRA-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.52
Rot. Bonds2

About methyl acetate;trimethyl(prop-2-enoyloxy)azanium

methyl acetate;trimethyl(prop-2-enoyloxy)azanium (PubChem CID 174963465) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl acetate;trimethyl(prop-2-enoyloxy)azanium.

Molecular Properties

Compound Namemethyl acetate;trimethyl(prop-2-enoyloxy)azanium
PubChem CID174963465
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Namemethyl acetate;trimethyl(prop-2-enoyloxy)azanium
SMILESC=CC(=O)O[N+](C)(C)C.COC(C)=O
InChIInChI=1S/C6H12NO2.C3H6O2/c1-5-6(8)9-7(2,3)4;1-3(4)5-2/h5H,1H2,2-4H3;1-2H3/q+1;
InChIKeyJXEZXAMTVKHPRA-UHFFFAOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(prop-2-enoyloxy)azanium bromide
CID 163213351
acetyl prop-2-enoate;ethene
CID 157340658
chloro acetate;methyl prop-2-enoate
CID 174436882
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
methyl prop-2-enoate;sulfuric acid
CID 174506127
dimethyl-propan-2-yl-prop-2-enoyloxyazanium
CID 88724521
methyl acetate;ruthenium
CID 160799101
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
argon;methyl acetate
CID 169424774

Frequently Asked Questions

What is the IUPAC name of methyl acetate;trimethyl(prop-2-enoyloxy)azanium?
The IUPAC name of methyl acetate;trimethyl(prop-2-enoyloxy)azanium (CID 174963465) is methyl acetate;trimethyl(prop-2-enoyloxy)azanium.
What is the SMILES notation for methyl acetate;trimethyl(prop-2-enoyloxy)azanium?
The canonical SMILES for methyl acetate;trimethyl(prop-2-enoyloxy)azanium is C=CC(=O)O[N+](C)(C)C.COC(C)=O.
What is the InChIKey of methyl acetate;trimethyl(prop-2-enoyloxy)azanium?
The InChIKey is JXEZXAMTVKHPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO2.C3H6O2/c1-5-6(8)9-7(2,3)4;1-3(4)5-2/h5H,1H2,2-4H3;1-2H3/q+1;.
What are the key properties of methyl acetate;trimethyl(prop-2-enoyloxy)azanium?
methyl acetate;trimethyl(prop-2-enoyloxy)azanium has a molecular weight of 204.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;trimethyl(prop-2-enoyloxy)azanium is sourced from PubChem (CID 174963465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).