4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid

C13H21NO5 — CID 57287200

IUPAC4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCCOCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C13H21NO5/c1-10(12(15)16)9-11(13(17)18)5-4-7-19-8-6-14(2)3/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBEJQHWVKQLBAHE-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.00
Rot. Bonds9

About 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid

4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid (PubChem CID 57287200) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid
PubChem CID57287200
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCCOCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C13H21NO5/c1-10(12(15)16)9-11(13(17)18)5-4-7-19-8-6-14(2)3/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBEJQHWVKQLBAHE-UHFFFAOYSA-N
XLogP1.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic 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 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid (CID 57287200) is 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid is CC(=CC(=CCCOCCN(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid?
The InChIKey is BEJQHWVKQLBAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-10(12(15)16)9-11(13(17)18)5-4-7-19-8-6-14(2)3/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid?
4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid has a molecular weight of 271.31 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethoxy]propylidene]-2-methylpent-2-enedioic acid is sourced from PubChem (CID 57287200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).