2,5-dichlorohexanoic acid

C6H10Cl2O2 — CID 101280267

IUPAC2,5-dichlorohexanoic acid
SMILESCC(Cl)CCC(Cl)C(=O)O
InChIInChI=1S/C6H10Cl2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyZCTKSBPPBFRNOO-UHFFFAOYSA-N
MW185.05 g/mol
LogP2.09
Rot. Bonds4

About 2,5-dichlorohexanoic acid

2,5-dichlorohexanoic acid (PubChem CID 101280267) has the molecular formula C6H10Cl2O2 and a molecular weight of 185.05 g/mol. Its IUPAC name is 2,5-dichlorohexanoic acid.

Molecular Properties

Compound Name2,5-dichlorohexanoic acid
PubChem CID101280267
Molecular FormulaC6H10Cl2O2
Molecular Weight185.05 g/mol
Exact Mass184.01
IUPAC Name2,5-dichlorohexanoic acid
SMILESCC(Cl)CCC(Cl)C(=O)O
InChIInChI=1S/C6H10Cl2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyZCTKSBPPBFRNOO-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5,5-trichloropentanoic acid
CID 101279897
2-chloro-6-methylheptanoic acid
CID 163210287
(2R)-2-chlorohexanoic acid
CID 12732681
potassium 4-chloropentanoate
CID 162525089
5-chloro-2-oxohexanoic acid
CID 138753393
2-chloro-5-oxopentanoic acid
CID 54235519
5-chlorohexanoic acid
CID 18541668
3,7-dichlorooctan-2-one
CID 24973949
2-chloro-5-methyl-4-oxohexanoic acid
CID 88681790
sodium;2-chloropentanedioic acid;hydride
CID 173293436
carbonic acid;3-chloro-1-methoxybutane
CID 86749865
alumane;2-chloropropanoic acid
CID 173230355

Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorohexanoic acid?
The IUPAC name of 2,5-dichlorohexanoic acid (CID 101280267) is 2,5-dichlorohexanoic acid.
What is the SMILES notation for 2,5-dichlorohexanoic acid?
The canonical SMILES for 2,5-dichlorohexanoic acid is CC(Cl)CCC(Cl)C(=O)O.
What is the InChIKey of 2,5-dichlorohexanoic acid?
The InChIKey is ZCTKSBPPBFRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 2,5-dichlorohexanoic acid?
2,5-dichlorohexanoic acid has a molecular weight of 185.05 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorohexanoic acid is sourced from PubChem (CID 101280267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).