2,5,5-trichloropentanoic acid

C5H7Cl3O2 — CID 101279897

IUPAC2,5,5-trichloropentanoic acid
SMILESO=C(O)C(Cl)CCC(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2H2,(H,9,10)
InChIKeyVVNANUFWJOPWQY-UHFFFAOYSA-N
MW205.47 g/mol
LogP2.26
Rot. Bonds4

About 2,5,5-trichloropentanoic acid

2,5,5-trichloropentanoic acid (PubChem CID 101279897) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is 2,5,5-trichloropentanoic acid.

Molecular Properties

Compound Name2,5,5-trichloropentanoic acid
PubChem CID101279897
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name2,5,5-trichloropentanoic acid
SMILESO=C(O)C(Cl)CCC(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2H2,(H,9,10)
InChIKeyVVNANUFWJOPWQY-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trichloropentanoic acid?
The IUPAC name of 2,5,5-trichloropentanoic acid (CID 101279897) is 2,5,5-trichloropentanoic acid.
What is the SMILES notation for 2,5,5-trichloropentanoic acid?
The canonical SMILES for 2,5,5-trichloropentanoic acid is O=C(O)C(Cl)CCC(Cl)Cl.
What is the InChIKey of 2,5,5-trichloropentanoic acid?
The InChIKey is VVNANUFWJOPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2H2,(H,9,10).
What are the key properties of 2,5,5-trichloropentanoic acid?
2,5,5-trichloropentanoic acid has a molecular weight of 205.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trichloropentanoic acid is sourced from PubChem (CID 101279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).