6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

C7H5Cl3O3 — CID 3811224

IUPAC6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESO=C1C(Cl)=C(Cl)C2(OCCO2)C1Cl
InChIInChI=1S/C7H5Cl3O3/c8-3-4(11)6(10)7(5(3)9)12-1-2-13-7/h6H,1-2H2
InChIKeyGZCBOFSKFCOGTM-UHFFFAOYSA-N
MW243.47 g/mol
LogP1.61
Rot. Bonds

About 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 3811224) has the molecular formula C7H5Cl3O3 and a molecular weight of 243.47 g/mol. Its IUPAC name is 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
PubChem CID3811224
Molecular FormulaC7H5Cl3O3
Molecular Weight243.47 g/mol
Exact Mass241.93
IUPAC Name6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESO=C1C(Cl)=C(Cl)C2(OCCO2)C1Cl
InChIInChI=1S/C7H5Cl3O3/c8-3-4(11)6(10)7(5(3)9)12-1-2-13-7/h6H,1-2H2
InChIKeyGZCBOFSKFCOGTM-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one (CID 3811224) is 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one is O=C1C(Cl)=C(Cl)C2(OCCO2)C1Cl.
What is the InChIKey of 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is GZCBOFSKFCOGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O3/c8-3-4(11)6(10)7(5(3)9)12-1-2-13-7/h6H,1-2H2.
What are the key properties of 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one?
6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 243.47 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 3811224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).