dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate

C10H15NO4 — CID 86714140

IUPACdimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate
SMILESCNC(C)=C(C=CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(11-2)8(10(13)15-4)5-6-9(12)14-3/h5-6,11H,1-4H3
InChIKeyYVQXBUVBEZLOGY-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.38
Rot. Bonds4

About dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate

dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate (PubChem CID 86714140) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate
PubChem CID86714140
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namedimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate
SMILESCNC(C)=C(C=CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(11-2)8(10(13)15-4)5-6-9(12)14-3/h5-6,11H,1-4H3
InChIKeyYVQXBUVBEZLOGY-UHFFFAOYSA-N
XLogP0.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
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 4-[1-(methylamino)ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate (CID 86714140) is dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate is CNC(C)=C(C=CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate?
The InChIKey is YVQXBUVBEZLOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(11-2)8(10(13)15-4)5-6-9(12)14-3/h5-6,11H,1-4H3.
What are the key properties of dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate?
dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[1-(methylamino)ethylidene]pent-2-enedioate is sourced from PubChem (CID 86714140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).