2-[3-(diethylamino)propyl]pent-4-enoic acid

C12H23NO2 — CID 90428630

IUPAC2-[3-(diethylamino)propyl]pent-4-enoic acid
SMILESC=CCC(CCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyVZTDDKJQJIUYHL-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.39
Rot. Bonds9

About 2-[3-(diethylamino)propyl]pent-4-enoic acid

2-[3-(diethylamino)propyl]pent-4-enoic acid (PubChem CID 90428630) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]pent-4-enoic acid
PubChem CID90428630
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-[3-(diethylamino)propyl]pent-4-enoic acid
SMILESC=CCC(CCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyVZTDDKJQJIUYHL-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(diethylamino)propyl]pent-4-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 2-[3-(diethylamino)propyl]pent-4-enoic acid?
The IUPAC name of 2-[3-(diethylamino)propyl]pent-4-enoic acid (CID 90428630) is 2-[3-(diethylamino)propyl]pent-4-enoic acid.
What is the SMILES notation for 2-[3-(diethylamino)propyl]pent-4-enoic acid?
The canonical SMILES for 2-[3-(diethylamino)propyl]pent-4-enoic acid is C=CCC(CCCN(CC)CC)C(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propyl]pent-4-enoic acid?
The InChIKey is VZTDDKJQJIUYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15).
What are the key properties of 2-[3-(diethylamino)propyl]pent-4-enoic acid?
2-[3-(diethylamino)propyl]pent-4-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]pent-4-enoic acid is sourced from PubChem (CID 90428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).