diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate

C13H19NO6 — CID 15416831

IUPACdiethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate
SMILESCCOC(=O)/C=C/C(=C/NCC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H19NO6/c1-4-19-11(15)7-6-10(13(17)20-5-2)8-14-9-12(16)18-3/h6-8,14H,4-5,9H2,1-3H3/b7-6+,10-8-
InChIKeyOKSMMIYRIGXVFW-QDJLDCPTSA-N
MW285.30 g/mol
LogP0.32
Rot. Bonds8

About diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate

diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate (PubChem CID 15416831) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate
PubChem CID15416831
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namediethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate
SMILESCCOC(=O)/C=C/C(=C/NCC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H19NO6/c1-4-19-11(15)7-6-10(13(17)20-5-2)8-14-9-12(16)18-3/h6-8,14H,4-5,9H2,1-3H3/b7-6+,10-8-
InChIKeyOKSMMIYRIGXVFW-QDJLDCPTSA-N
XLogP0.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl hepta-2,4-dienoate
CID 54483010
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
diethyl (E,4E)-4-hydroxyiminopent-2-enedioate
CID 6405713

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate?
The IUPAC name of diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate (CID 15416831) is diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate.
What is the SMILES notation for diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate?
The canonical SMILES for diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate is CCOC(=O)/C=C/C(=C/NCC(=O)OC)C(=O)OCC.
What is the InChIKey of diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate?
The InChIKey is OKSMMIYRIGXVFW-QDJLDCPTSA-N. The full InChI is InChI=1S/C13H19NO6/c1-4-19-11(15)7-6-10(13(17)20-5-2)8-14-9-12(16)18-3/h6-8,14H,4-5,9H2,1-3H3/b7-6+,10-8-.
What are the key properties of diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate?
diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate has a molecular weight of 285.30 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate is sourced from PubChem (CID 15416831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).