1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate

C15H25NO4 — CID 142722162

IUPAC1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)C(=O)OC(C)N(CC)CC
InChIInChI=1S/C15H25NO4/c1-8-16(9-2)13(7)20-15(18)11(5)12(6)19-14(17)10(3)4/h13H,3,8-9H2,1-2,4-7H3/b12-11+
InChIKeyPWQWIKXJZZQNLH-VAWYXSNFSA-N
MW283.37 g/mol
LogP2.63
Rot. Bonds7

About 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate

1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate (PubChem CID 142722162) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate.

Molecular Properties

Compound Name1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate
PubChem CID142722162
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)C(=O)OC(C)N(CC)CC
InChIInChI=1S/C15H25NO4/c1-8-16(9-2)13(7)20-15(18)11(5)12(6)19-14(17)10(3)4/h13H,3,8-9H2,1-2,4-7H3/b12-11+
InChIKeyPWQWIKXJZZQNLH-VAWYXSNFSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;1-(diethylamino)ethyl 2-methylprop-2-enoate;1-hydroxyethyl 2-methylprop-2-enoate
CID 88730169
1-(diethylamino)ethyl acetate;hydrochloride
CID 175006388
1-O-[1-(diethylamino)ethyl] 4-O-(1-hydroxyethyl) 2-methylidenebutanedioate
CID 88663441
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 174820807
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
1-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 19073826
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
[2-(diethylamino)-2-hydroxyethyl] 2-methylprop-2-enoate
CID 57254396
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate
CID 19987096
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate?
The IUPAC name of 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate (CID 142722162) is 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate.
What is the SMILES notation for 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate?
The canonical SMILES for 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate is C=C(C)C(=O)O/C(C)=C(\C)C(=O)OC(C)N(CC)CC.
What is the InChIKey of 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate?
The InChIKey is PWQWIKXJZZQNLH-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H25NO4/c1-8-16(9-2)13(7)20-15(18)11(5)12(6)19-14(17)10(3)4/h13H,3,8-9H2,1-2,4-7H3/b12-11+.
What are the key properties of 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate?
1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate has a molecular weight of 283.37 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)but-2-enoate is sourced from PubChem (CID 142722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).