bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone

C15H25NO5 — CID 70590123

IUPACbis((E)-but-2-enoic acid);1-piperidin-1-ylethanone
SMILESC/C=C/C(=O)O.C/C=C/C(=O)O.CC(=O)N1CCCCC1
InChIInChI=1S/C7H13NO.2C4H6O2/c1-7(9)8-5-3-2-4-6-8;2*1-2-3-4(5)6/h2-6H2,1H3;2*2-3H,1H3,(H,5,6)/b;2*3-2+
InChIKeyXALGSBBQVXDKIK-XOFQDGEKSA-N
MW299.37 g/mol
LogP2.31
Rot. Bonds2

About bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone

bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone (PubChem CID 70590123) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone.

Molecular Properties

Compound Namebis((E)-but-2-enoic acid);1-piperidin-1-ylethanone
PubChem CID70590123
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namebis((E)-but-2-enoic acid);1-piperidin-1-ylethanone
SMILESC/C=C/C(=O)O.C/C=C/C(=O)O.CC(=O)N1CCCCC1
InChIInChI=1S/C7H13NO.2C4H6O2/c1-7(9)8-5-3-2-4-6-8;2*1-2-3-4(5)6/h2-6H2,1H3;2*2-3H,1H3,(H,5,6)/b;2*3-2+
InChIKeyXALGSBBQVXDKIK-XOFQDGEKSA-N
XLogP2.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone 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 bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone?
The IUPAC name of bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone (CID 70590123) is bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone.
What is the SMILES notation for bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone?
The canonical SMILES for bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone is C/C=C/C(=O)O.C/C=C/C(=O)O.CC(=O)N1CCCCC1.
What is the InChIKey of bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone?
The InChIKey is XALGSBBQVXDKIK-XOFQDGEKSA-N. The full InChI is InChI=1S/C7H13NO.2C4H6O2/c1-7(9)8-5-3-2-4-6-8;2*1-2-3-4(5)6/h2-6H2,1H3;2*2-3H,1H3,(H,5,6)/b;2*3-2+.
What are the key properties of bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone?
bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone has a molecular weight of 299.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone is sourced from PubChem (CID 70590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).