dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate

C10H13NO6 — CID 10243480

IUPACdimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(\O/N=C1\CCCO1)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-14-9(12)6-7(10(13)15-2)17-11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6-,11-8+
InChIKeyKETSUMBYHBQPDJ-BQGCWICQSA-N
MW243.21 g/mol
LogP0.36
Rot. Bonds4

About dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate

dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate (PubChem CID 10243480) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate
PubChem CID10243480
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namedimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(\O/N=C1\CCCO1)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-14-9(12)6-7(10(13)15-2)17-11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6-,11-8+
InChIKeyKETSUMBYHBQPDJ-BQGCWICQSA-N
XLogP0.36
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
CID 102174096
methyl (2Z)-2-(oxepan-2-ylidene)acetate
CID 13430116
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
methyl 3-amino-3-(4-methoxyoxan-4-yl)prop-2-enoate
CID 154109072
dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate
CID 11616122
methyl (Z)-3-cyclohexyl-3-(2,3-dihydro-1-benzofuran-6-yl)prop-2-enoate
CID 58230495
dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate
CID 54331823
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
dimethyl (E)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]but-2-enedioate
CID 118048851

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate (CID 10243480) is dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate is COC(=O)/C=C(\O/N=C1\CCCO1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate?
The InChIKey is KETSUMBYHBQPDJ-BQGCWICQSA-N. The full InChI is InChI=1S/C10H13NO6/c1-14-9(12)6-7(10(13)15-2)17-11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6-,11-8+.
What are the key properties of dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate?
dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate has a molecular weight of 243.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate is sourced from PubChem (CID 10243480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).