diethyl 4-ethanimidoylpent-2-enedioate

C11H17NO4 — CID 90807613

IUPACdiethyl 4-ethanimidoylpent-2-enedioate
SMILES[H]/N=C(\C)C(C=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+
InChIKeyZBFSALPBJCYEQR-RJCKXXPUSA-N
MW227.26 g/mol
LogP1.32
Rot. Bonds6

About diethyl 4-ethanimidoylpent-2-enedioate

diethyl 4-ethanimidoylpent-2-enedioate (PubChem CID 90807613) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is diethyl 4-ethanimidoylpent-2-enedioate.

Molecular Properties

Compound Namediethyl 4-ethanimidoylpent-2-enedioate
PubChem CID90807613
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namediethyl 4-ethanimidoylpent-2-enedioate
SMILES[H]/N=C(\C)C(C=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+
InChIKeyZBFSALPBJCYEQR-RJCKXXPUSA-N
XLogP1.32
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dibutyl 4-methanimidoylpent-2-enedioate
CID 57276320
4-Ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid
CID 90831765
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833
1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
CID 90954526
ethyl (E)-5-imino-2-methylhept-2-enoate
CID 123208922
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
CID 123814699
Diethyl 2-ethanimidoylpent-2-enedioate
CID 124000313
ethyl (2E,4R,5E)-9-imino-7-oxo-4-[(2R)-3-oxobutan-2-yl]deca-2,5-dienoate
CID 173747483
6-O-tert-butyl 1-O-ethyl (4S)-4-ethyl-5-iminohex-2-enedioate
CID 174459237
6-O-tert-butyl 1-O-ethyl 4-ethyl-5-iminohex-2-enedioate
CID 174471902

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethanimidoylpent-2-enedioate?
The IUPAC name of diethyl 4-ethanimidoylpent-2-enedioate (CID 90807613) is diethyl 4-ethanimidoylpent-2-enedioate.
What is the SMILES notation for diethyl 4-ethanimidoylpent-2-enedioate?
The canonical SMILES for diethyl 4-ethanimidoylpent-2-enedioate is [H]/N=C(\C)C(C=CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4-ethanimidoylpent-2-enedioate?
The InChIKey is ZBFSALPBJCYEQR-RJCKXXPUSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+.
What are the key properties of diethyl 4-ethanimidoylpent-2-enedioate?
diethyl 4-ethanimidoylpent-2-enedioate has a molecular weight of 227.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethanimidoylpent-2-enedioate is sourced from PubChem (CID 90807613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).