(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid

C12H20N2O3 — CID 20795310

IUPAC(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCCCCN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-2-3-6-13-7-9-14(10-8-13)11(15)4-5-12(16)17/h4-5H,2-3,6-10H2,1H3,(H,16,17)/b5-4+
InChIKeyCFXIJCDKOWRFMK-SNAWJCMRSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds5

About (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 20795310) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID20795310
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCCCCN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-2-3-6-13-7-9-14(10-8-13)11(15)4-5-12(16)17/h4-5H,2-3,6-10H2,1H3,(H,16,17)/b5-4+
InChIKeyCFXIJCDKOWRFMK-SNAWJCMRSA-N
XLogP0.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-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

Related Compounds

4-octylpiperazine-1-carboxylic acid
CID 22047855
(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60948862
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
4-nonylpiperazine-1-carboxamide
CID 13213299
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
1-octylaziridine
CID 544653
but-2-enedioic acid;undecane
CID 157202832
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
2-(4-butylpiperazine-1-carbonyl)azetidine-1-carboxylic acid
CID 175527937

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid (CID 20795310) is (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid is CCCCN1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is CFXIJCDKOWRFMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-3-6-13-7-9-14(10-8-13)11(15)4-5-12(16)17/h4-5H,2-3,6-10H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 20795310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).