hexanal;trihydrochloride

C6H15Cl3O — CID 175325753

IUPAChexanal;trihydrochloride
SMILESCCCCCC=O.Cl.Cl.Cl
InChIInChI=1S/C6H12O.3ClH/c1-2-3-4-5-6-7;;;/h6H,2-5H2,1H3;3*1H
InChIKeyZVVTWWAGRVMAAZ-UHFFFAOYSA-N
MW209.54 g/mol
LogP3.03
Rot. Bonds4

About hexanal;trihydrochloride

hexanal;trihydrochloride (PubChem CID 175325753) has the molecular formula C6H15Cl3O and a molecular weight of 209.54 g/mol. Its IUPAC name is hexanal;trihydrochloride.

Molecular Properties

Compound Namehexanal;trihydrochloride
PubChem CID175325753
Molecular FormulaC6H15Cl3O
Molecular Weight209.54 g/mol
Exact Mass208.02
IUPAC Namehexanal;trihydrochloride
SMILESCCCCCC=O.Cl.Cl.Cl
InChIInChI=1S/C6H12O.3ClH/c1-2-3-4-5-6-7;;;/h6H,2-5H2,1H3;3*1H
InChIKeyZVVTWWAGRVMAAZ-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexanal;trihydrochloride?
The IUPAC name of hexanal;trihydrochloride (CID 175325753) is hexanal;trihydrochloride.
What is the SMILES notation for hexanal;trihydrochloride?
The canonical SMILES for hexanal;trihydrochloride is CCCCCC=O.Cl.Cl.Cl.
What is the InChIKey of hexanal;trihydrochloride?
The InChIKey is ZVVTWWAGRVMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.3ClH/c1-2-3-4-5-6-7;;;/h6H,2-5H2,1H3;3*1H.
What are the key properties of hexanal;trihydrochloride?
hexanal;trihydrochloride has a molecular weight of 209.54 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;trihydrochloride is sourced from PubChem (CID 175325753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).