1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate

C11H19NO4 — CID 174974250

IUPAC1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
SMILESCCOC(=O)C(C)=C(CC)C(=O)OCCN
InChIInChI=1S/C11H19NO4/c1-4-9(11(14)16-7-6-12)8(3)10(13)15-5-2/h4-7,12H2,1-3H3
InChIKeyHRPIBPNXYUWGOZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds6

About 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate

1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate (PubChem CID 174974250) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
PubChem CID174974250
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
SMILESCCOC(=O)C(C)=C(CC)C(=O)OCCN
InChIInChI=1S/C11H19NO4/c1-4-9(11(14)16-7-6-12)8(3)10(13)15-5-2/h4-7,12H2,1-3H3
InChIKeyHRPIBPNXYUWGOZ-UHFFFAOYSA-N
XLogP0.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733
ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
CID 163584243
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
1-O-ethyl 2-O-propyl oxalate
CID 6420312
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
2-aminoethyl 2-methylprop-2-enoate;methane
CID 158487497
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate?
The IUPAC name of 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate (CID 174974250) is 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate.
What is the SMILES notation for 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate?
The canonical SMILES for 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate is CCOC(=O)C(C)=C(CC)C(=O)OCCN.
What is the InChIKey of 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate?
The InChIKey is HRPIBPNXYUWGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-9(11(14)16-7-6-12)8(3)10(13)15-5-2/h4-7,12H2,1-3H3.
What are the key properties of 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate?
1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate has a molecular weight of 229.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate is sourced from PubChem (CID 174974250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).