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

C11H19NO4 — CID 10751881

IUPACdiethyl (E)-5-amino-5-methylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(N)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-15-9(13)7-6-8-11(3,12)10(14)16-5-2/h6-7H,4-5,8,12H2,1-3H3/b7-6+
InChIKeyWOSBUQWVRPUIJQ-VOTSOKGWSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds6

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

diethyl (E)-5-amino-5-methylhex-2-enedioate (PubChem CID 10751881) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is diethyl (E)-5-amino-5-methylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-amino-5-methylhex-2-enedioate
PubChem CID10751881
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namediethyl (E)-5-amino-5-methylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(N)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-15-9(13)7-6-8-11(3,12)10(14)16-5-2/h6-7H,4-5,8,12H2,1-3H3/b7-6+
InChIKeyWOSBUQWVRPUIJQ-VOTSOKGWSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-5-amino-5-methylhex-2-enedioate?
The IUPAC name of diethyl (E)-5-amino-5-methylhex-2-enedioate (CID 10751881) is diethyl (E)-5-amino-5-methylhex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-amino-5-methylhex-2-enedioate?
The canonical SMILES for diethyl (E)-5-amino-5-methylhex-2-enedioate is CCOC(=O)/C=C/CC(C)(N)C(=O)OCC.
What is the InChIKey of diethyl (E)-5-amino-5-methylhex-2-enedioate?
The InChIKey is WOSBUQWVRPUIJQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-15-9(13)7-6-8-11(3,12)10(14)16-5-2/h6-7H,4-5,8,12H2,1-3H3/b7-6+.
What are the key properties of diethyl (E)-5-amino-5-methylhex-2-enedioate?
diethyl (E)-5-amino-5-methylhex-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 diethyl (E)-5-amino-5-methylhex-2-enedioate is sourced from PubChem (CID 10751881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).