methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

C22H36N2O9 — CID 158387580

IUPACmethanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C(/C)NC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.CN
InChIInChI=1S/C11H17NO4.C10H14O5.CH5N/c1-8(2)11(14)16-6-5-15-10(13)7-9(3)12-4;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-2/h7,12H,1,5-6H2,2-4H3;1,4-6H2,2-3H3;2H2,1H3/b9-7-;;
InChIKeyGWNWSCKDABTJPY-COUYFGMESA-N
MW472.54 g/mol
LogP0.98
Rot. Bonds12

About methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (PubChem CID 158387580) has the molecular formula C22H36N2O9 and a molecular weight of 472.54 g/mol. Its IUPAC name is methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
PubChem CID158387580
Molecular FormulaC22H36N2O9
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Namemethanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C(/C)NC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.CN
InChIInChI=1S/C11H17NO4.C10H14O5.CH5N/c1-8(2)11(14)16-6-5-15-10(13)7-9(3)12-4;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-2/h7,12H,1,5-6H2,2-4H3;1,4-6H2,2-3H3;2H2,1H3/b9-7-;;
InChIKeyGWNWSCKDABTJPY-COUYFGMESA-N
XLogP0.98
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate
CID 88715012
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
lithium 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-en-2-olate
CID 121452919
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxyethyl 2-methylprop-2-enoate
CID 58165702

Frequently Asked Questions

What is the IUPAC name of methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The IUPAC name of methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (CID 158387580) is methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.
What is the SMILES notation for methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The canonical SMILES for methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is C=C(C)C(=O)OCCOC(=O)/C=C(/C)NC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.CN.
What is the InChIKey of methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The InChIKey is GWNWSCKDABTJPY-COUYFGMESA-N. The full InChI is InChI=1S/C11H17NO4.C10H14O5.CH5N/c1-8(2)11(14)16-6-5-15-10(13)7-9(3)12-4;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-2/h7,12H,1,5-6H2,2-4H3;1,4-6H2,2-3H3;2H2,1H3/b9-7-;;.
What are the key properties of methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate has a molecular weight of 472.54 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is sourced from PubChem (CID 158387580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).