dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate

C10H15NO4 — CID 54448914

IUPACdimethyl 4-(dimethylaminomethylidene)pent-2-enedioate
SMILESCOC(=O)C=CC(=CN(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
InChIKeyWTNNSNXMGAJEJG-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.33
Rot. Bonds4

About dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate

dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate (PubChem CID 54448914) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-(dimethylaminomethylidene)pent-2-enedioate
PubChem CID54448914
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namedimethyl 4-(dimethylaminomethylidene)pent-2-enedioate
SMILESCOC(=O)C=CC(=CN(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
InChIKeyWTNNSNXMGAJEJG-UHFFFAOYSA-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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Related Compounds

Methyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 597449
Nicotinic acid, 1,6-dihydro-1-methyl-6-oxo-, ethyl ester
CID 98785
dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
CID 164677725
Methyl 1,2-dihydro-1-methyl-4-pyridinecarboxylate
CID 45090140
Methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate
CID 156525361
methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate
CID 167116012
dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate
CID 2272844
Methyl 1-ethyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 12633571
2-Dimethylamino-methylene-3-isopropylidene succinic acid, dimethyl ester
CID 6432787
1H-azepine-1,4,5-tricarboxylic acid trimethyl ester
CID 12328463
Methyl trans-5-dimethylamino-2-carbomethoxypentadienecarboxylate
CID 129770869
Methyl trans-5-dimethyl-amino-2-carbomethoxypentadienecarboxylate
CID 129772304

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate?
The IUPAC name of dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate (CID 54448914) is dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate.
What is the SMILES notation for dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate?
The canonical SMILES for dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate is COC(=O)C=CC(=CN(C)C)C(=O)OC.
What is the InChIKey of dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate?
The InChIKey is WTNNSNXMGAJEJG-UHFFFAOYSA-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.
What are the key properties of dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate?
dimethyl 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 4-(dimethylaminomethylidene)pent-2-enedioate is sourced from PubChem (CID 54448914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).