dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate

C10H15NO4 — CID 88619896

IUPACdimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-11(2)7-8(10(13)15-4)5-6-9(12)14-3/h5-7H,1-4H3/b6-5+,8-7-
InChIKeyWTNNSNXMGAJEJG-MDAAKZFYSA-N
MW213.23 g/mol
LogP0.33
Rot. Bonds4

About dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate

dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate (PubChem CID 88619896) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate
PubChem CID88619896
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namedimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-11(2)7-8(10(13)15-4)5-6-9(12)14-3/h5-7H,1-4H3/b6-5+,8-7-
InChIKeyWTNNSNXMGAJEJG-MDAAKZFYSA-N
XLogP0.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate (CID 88619896) is dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate is COC(=O)/C=C/C(=C/N(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate?
The InChIKey is WTNNSNXMGAJEJG-MDAAKZFYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-11(2)7-8(10(13)15-4)5-6-9(12)14-3/h5-7H,1-4H3/b6-5+,8-7-.
What are the key properties of dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate?
dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate is sourced from PubChem (CID 88619896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).