diethyl (E)-5-amino-5-ethylhex-2-enedioate

C12H21NO4 — CID 10728930

IUPACdiethyl (E)-5-amino-5-ethylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(N)(CC)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-4-12(13,11(15)17-6-3)9-7-8-10(14)16-5-2/h7-8H,4-6,9,13H2,1-3H3/b8-7+
InChIKeyQUEUZGCJAXHKMQ-BQYQJAHWSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds7

About diethyl (E)-5-amino-5-ethylhex-2-enedioate

diethyl (E)-5-amino-5-ethylhex-2-enedioate (PubChem CID 10728930) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is diethyl (E)-5-amino-5-ethylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-amino-5-ethylhex-2-enedioate
PubChem CID10728930
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namediethyl (E)-5-amino-5-ethylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(N)(CC)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-4-12(13,11(15)17-6-3)9-7-8-10(14)16-5-2/h7-8H,4-6,9,13H2,1-3H3/b8-7+
InChIKeyQUEUZGCJAXHKMQ-BQYQJAHWSA-N
XLogP1.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
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

(+-)-Ethyl 2-amino-2-ethylhex-4-enoate
CID 54508860
(2-Amino-2-prop-2-enylpent-4-enyl) 2-methylprop-2-enoate
CID 88745652
ethyl (E)-2-amino-2-ethylhex-4-enoate
CID 140387149
3-Amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one
CID 142285008
ethyl (E)-5-amino-5-methylhex-2-enoate
CID 142599034
4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 145243751
dibutyl (E)-4-amino-4-ethenylpent-2-enedioate
CID 145794721
Triethyl 1-aminobut-3-ene-1,1,4-tricarboxylate
CID 154493606
4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate
CID 160797974
Dibutyl 5-aminohex-2-enedioate
CID 173286210
triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate
CID 10614231
diethyl (E)-5-amino-5-prop-2-enylhex-2-enedioate
CID 10658675

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-5-amino-5-ethylhex-2-enedioate?
The IUPAC name of diethyl (E)-5-amino-5-ethylhex-2-enedioate (CID 10728930) is diethyl (E)-5-amino-5-ethylhex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-amino-5-ethylhex-2-enedioate?
The canonical SMILES for diethyl (E)-5-amino-5-ethylhex-2-enedioate is CCOC(=O)/C=C/CC(N)(CC)C(=O)OCC.
What is the InChIKey of diethyl (E)-5-amino-5-ethylhex-2-enedioate?
The InChIKey is QUEUZGCJAXHKMQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-12(13,11(15)17-6-3)9-7-8-10(14)16-5-2/h7-8H,4-6,9,13H2,1-3H3/b8-7+.
What are the key properties of diethyl (E)-5-amino-5-ethylhex-2-enedioate?
diethyl (E)-5-amino-5-ethylhex-2-enedioate has a molecular weight of 243.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-amino-5-ethylhex-2-enedioate is sourced from PubChem (CID 10728930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).