dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium

C12H18NO4+ — CID 87997397

IUPACdimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(OC(=O)C(=C)C)C1CO1
InChIInChI=1S/C12H18NO4/c1-6-10(14)13(4,5)11(9-7-16-9)17-12(15)8(2)3/h6,9,11H,1-2,7H2,3-5H3/q+1
InChIKeyUXJBAWSGBIOWAS-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.62
Rot. Bonds5

About dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium

dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium (PubChem CID 87997397) has the molecular formula C12H18NO4+ and a molecular weight of 240.28 g/mol. Its IUPAC name is dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium.

Molecular Properties

Compound Namedimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium
PubChem CID87997397
Molecular FormulaC12H18NO4+
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Namedimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(OC(=O)C(=C)C)C1CO1
InChIInChI=1S/C12H18NO4/c1-6-10(14)13(4,5)11(9-7-16-9)17-12(15)8(2)3/h6,9,11H,1-2,7H2,3-5H3/q+1
InChIKeyUXJBAWSGBIOWAS-UHFFFAOYSA-N
XLogP0.62
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;1-(oxiran-2-yl)ethyl prop-2-enoate
CID 174631406
trimethyl-[1-(2-methylprop-2-enoyloxy)prop-2-enyl]azanium
CID 87588648
2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate
CID 175572445
[3-(dimethylamino)-1-(oxiran-2-yl)propyl] 2-methylprop-2-enoate
CID 151009011
6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid
CID 87060204
oxiran-2-ylmethanol;2-prop-2-enoyloxypropyl 2-methylprop-2-enoate
CID 174491978
[1-(oxiran-2-yl)-2-phenylethyl] 2-methylprop-2-enoate
CID 169086617
1-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174689374
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 174820807

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium?
The IUPAC name of dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium (CID 87997397) is dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium.
What is the SMILES notation for dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium?
The canonical SMILES for dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium is C=CC(=O)[N+](C)(C)C(OC(=O)C(=C)C)C1CO1.
What is the InChIKey of dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium?
The InChIKey is UXJBAWSGBIOWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO4/c1-6-10(14)13(4,5)11(9-7-16-9)17-12(15)8(2)3/h6,9,11H,1-2,7H2,3-5H3/q+1.
What are the key properties of dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium?
dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium has a molecular weight of 240.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium is sourced from PubChem (CID 87997397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).