pentane;2,2,2-trichloroacetaldehyde

C7H13Cl3O — CID 158785444

IUPACpentane;2,2,2-trichloroacetaldehyde
SMILESCCCCC.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C5H12.C2HCl3O/c1-3-5-4-2;3-2(4,5)1-6/h3-5H2,1-2H3;1H
InChIKeyIRPVCKSWOMMZIF-UHFFFAOYSA-N
MW219.54 g/mol
LogP3.75
Rot. Bonds2

About pentane;2,2,2-trichloroacetaldehyde

pentane;2,2,2-trichloroacetaldehyde (PubChem CID 158785444) has the molecular formula C7H13Cl3O and a molecular weight of 219.54 g/mol. Its IUPAC name is pentane;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namepentane;2,2,2-trichloroacetaldehyde
PubChem CID158785444
Molecular FormulaC7H13Cl3O
Molecular Weight219.54 g/mol
Exact Mass218.00
IUPAC Namepentane;2,2,2-trichloroacetaldehyde
SMILESCCCCC.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C5H12.C2HCl3O/c1-3-5-4-2;3-2(4,5)1-6/h3-5H2,1-2H3;1H
InChIKeyIRPVCKSWOMMZIF-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentane;2,2,2-trichloroacetaldehyde?
The IUPAC name of pentane;2,2,2-trichloroacetaldehyde (CID 158785444) is pentane;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for pentane;2,2,2-trichloroacetaldehyde?
The canonical SMILES for pentane;2,2,2-trichloroacetaldehyde is CCCCC.O=CC(Cl)(Cl)Cl.
What is the InChIKey of pentane;2,2,2-trichloroacetaldehyde?
The InChIKey is IRPVCKSWOMMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C2HCl3O/c1-3-5-4-2;3-2(4,5)1-6/h3-5H2,1-2H3;1H.
What are the key properties of pentane;2,2,2-trichloroacetaldehyde?
pentane;2,2,2-trichloroacetaldehyde has a molecular weight of 219.54 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 158785444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).