2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione

C11H12Cl4O2 — CID 66968737

IUPAC2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione
SMILESCCCCCC1(Cl)C(=O)C(Cl)=C(Cl)C(=O)C1Cl
InChIInChI=1S/C11H12Cl4O2/c1-2-3-4-5-11(15)9(14)8(16)6(12)7(13)10(11)17/h9H,2-5H2,1H3
InChIKeyRIDZUFWYLXQLRY-UHFFFAOYSA-N
MW318.03 g/mol
LogP3.99
Rot. Bonds4

About 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione

2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione (PubChem CID 66968737) has the molecular formula C11H12Cl4O2 and a molecular weight of 318.03 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione
PubChem CID66968737
Molecular FormulaC11H12Cl4O2
Molecular Weight318.03 g/mol
Exact Mass315.96
IUPAC Name2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione
SMILESCCCCCC1(Cl)C(=O)C(Cl)=C(Cl)C(=O)C1Cl
InChIInChI=1S/C11H12Cl4O2/c1-2-3-4-5-11(15)9(14)8(16)6(12)7(13)10(11)17/h9H,2-5H2,1H3
InChIKeyRIDZUFWYLXQLRY-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.03
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione (CID 66968737) is 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione is CCCCCC1(Cl)C(=O)C(Cl)=C(Cl)C(=O)C1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione?
The InChIKey is RIDZUFWYLXQLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl4O2/c1-2-3-4-5-11(15)9(14)8(16)6(12)7(13)10(11)17/h9H,2-5H2,1H3.
What are the key properties of 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione?
2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione has a molecular weight of 318.03 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 66968737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).