(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid

C12H19NO5 — CID 90117475

IUPAC(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid
SMILESCCN(CC)C(=O)C/C(C(=O)OC)=C(/C)C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-13(6-2)10(14)7-9(12(17)18-4)8(3)11(15)16/h5-7H2,1-4H3,(H,15,16)/b9-8+
InChIKeyQHLBTBULLDGVCJ-CMDGGOBGSA-N
MW257.29 g/mol
LogP0.82
Rot. Bonds6

About (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid

(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid (PubChem CID 90117475) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid
PubChem CID90117475
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid
SMILESCCN(CC)C(=O)C/C(C(=O)OC)=C(/C)C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-13(6-2)10(14)7-9(12(17)18-4)8(3)11(15)16/h5-7H2,1-4H3,(H,15,16)/b9-8+
InChIKeyQHLBTBULLDGVCJ-CMDGGOBGSA-N
XLogP0.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid?
The IUPAC name of (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid (CID 90117475) is (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid is CCN(CC)C(=O)C/C(C(=O)OC)=C(/C)C(=O)O.
What is the InChIKey of (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid?
The InChIKey is QHLBTBULLDGVCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-13(6-2)10(14)7-9(12(17)18-4)8(3)11(15)16/h5-7H2,1-4H3,(H,15,16)/b9-8+.
What are the key properties of (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid?
(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid is sourced from PubChem (CID 90117475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).