2,6,6-trichlorohex-5-enoic acid

C6H7Cl3O2 — CID 131230160

IUPAC2,6,6-trichlorohex-5-enoic acid
SMILESO=C(O)C(Cl)CCC=C(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c7-4(6(10)11)2-1-3-5(8)9/h3-4H,1-2H2,(H,10,11)
InChIKeyHAMPGIXDLQPQDR-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.78
Rot. Bonds4

About 2,6,6-trichlorohex-5-enoic acid

2,6,6-trichlorohex-5-enoic acid (PubChem CID 131230160) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is 2,6,6-trichlorohex-5-enoic acid.

Molecular Properties

Compound Name2,6,6-trichlorohex-5-enoic acid
PubChem CID131230160
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name2,6,6-trichlorohex-5-enoic acid
SMILESO=C(O)C(Cl)CCC=C(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c7-4(6(10)11)2-1-3-5(8)9/h3-4H,1-2H2,(H,10,11)
InChIKeyHAMPGIXDLQPQDR-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.78
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 2,6,6-trichlorohex-5-enoic acid?
The IUPAC name of 2,6,6-trichlorohex-5-enoic acid (CID 131230160) is 2,6,6-trichlorohex-5-enoic acid.
What is the SMILES notation for 2,6,6-trichlorohex-5-enoic acid?
The canonical SMILES for 2,6,6-trichlorohex-5-enoic acid is O=C(O)C(Cl)CCC=C(Cl)Cl.
What is the InChIKey of 2,6,6-trichlorohex-5-enoic acid?
The InChIKey is HAMPGIXDLQPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c7-4(6(10)11)2-1-3-5(8)9/h3-4H,1-2H2,(H,10,11).
What are the key properties of 2,6,6-trichlorohex-5-enoic acid?
2,6,6-trichlorohex-5-enoic acid has a molecular weight of 217.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trichlorohex-5-enoic acid is sourced from PubChem (CID 131230160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).