pentanedial;trihydrochloride

C5H11Cl3O2 — CID 138454339

IUPACpentanedial;trihydrochloride
SMILESCl.Cl.Cl.O=CCCCC=O
InChIInChI=1S/C5H8O2.3ClH/c6-4-2-1-3-5-7;;;/h4-5H,1-3H2;3*1H
InChIKeyFGTSTCAWCZVWTC-UHFFFAOYSA-N
MW209.50 g/mol
LogP1.82
Rot. Bonds4

About pentanedial;trihydrochloride

pentanedial;trihydrochloride (PubChem CID 138454339) has the molecular formula C5H11Cl3O2 and a molecular weight of 209.50 g/mol. Its IUPAC name is pentanedial;trihydrochloride.

Molecular Properties

Compound Namepentanedial;trihydrochloride
PubChem CID138454339
Molecular FormulaC5H11Cl3O2
Molecular Weight209.50 g/mol
Exact Mass207.98
IUPAC Namepentanedial;trihydrochloride
SMILESCl.Cl.Cl.O=CCCCC=O
InChIInChI=1S/C5H8O2.3ClH/c6-4-2-1-3-5-7;;;/h4-5H,1-3H2;3*1H
InChIKeyFGTSTCAWCZVWTC-UHFFFAOYSA-N
XLogP1.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.50
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentanedial;trihydrochloride 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 pentanedial;trihydrochloride?
The IUPAC name of pentanedial;trihydrochloride (CID 138454339) is pentanedial;trihydrochloride.
What is the SMILES notation for pentanedial;trihydrochloride?
The canonical SMILES for pentanedial;trihydrochloride is Cl.Cl.Cl.O=CCCCC=O.
What is the InChIKey of pentanedial;trihydrochloride?
The InChIKey is FGTSTCAWCZVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.3ClH/c6-4-2-1-3-5-7;;;/h4-5H,1-3H2;3*1H.
What are the key properties of pentanedial;trihydrochloride?
pentanedial;trihydrochloride has a molecular weight of 209.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedial;trihydrochloride is sourced from PubChem (CID 138454339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).