2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate

C16H25NO8 — CID 20659303

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)OCC
InChIInChI=1S/C16H25NO8/c1-5-22-12(4)25-15(20)10-17-13(18)6-7-14(19)23-8-9-24-16(21)11(2)3/h12H,2,5-10H2,1,3-4H3,(H,17,18)
InChIKeyXKBHOALWBLJGCU-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.47
Rot. Bonds12

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20659303) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20659303
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)OCC
InChIInChI=1S/C16H25NO8/c1-5-22-12(4)25-15(20)10-17-13(18)6-7-14(19)23-8-9-24-16(21)11(2)3/h12H,2,5-10H2,1,3-4H3,(H,17,18)
InChIKeyXKBHOALWBLJGCU-UHFFFAOYSA-N
XLogP0.47
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20659303) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)OCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is XKBHOALWBLJGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO8/c1-5-22-12(4)25-15(20)10-17-13(18)6-7-14(19)23-8-9-24-16(21)11(2)3/h12H,2,5-10H2,1,3-4H3,(H,17,18).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 359.38 g/mol, XLogP of 0.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethoxyethoxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20659303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).