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

C8H8Cl2O3 — CID 15306798

IUPAC6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCC1=C(Cl)C(=O)C(Cl)C12OCCO2
InChIInChI=1S/C8H8Cl2O3/c1-4-5(9)6(11)7(10)8(4)12-2-3-13-8/h7H,2-3H2,1H3
InChIKeyLFXMYGVENKXLQQ-UHFFFAOYSA-N
MW223.05 g/mol
LogP1.43
Rot. Bonds

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

6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 15306798) has the molecular formula C8H8Cl2O3 and a molecular weight of 223.05 g/mol. Its IUPAC name is 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one
PubChem CID15306798
Molecular FormulaC8H8Cl2O3
Molecular Weight223.05 g/mol
Exact Mass221.99
IUPAC Name6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCC1=C(Cl)C(=O)C(Cl)C12OCCO2
InChIInChI=1S/C8H8Cl2O3/c1-4-5(9)6(11)7(10)8(4)12-2-3-13-8/h7H,2-3H2,1H3
InChIKeyLFXMYGVENKXLQQ-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 51.43
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-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one (CID 15306798) is 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one is CC1=C(Cl)C(=O)C(Cl)C12OCCO2.
What is the InChIKey of 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is LFXMYGVENKXLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3/c1-4-5(9)6(11)7(10)8(4)12-2-3-13-8/h7H,2-3H2,1H3.
What are the key properties of 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one?
6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 223.05 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-9-methyl-1,4-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 15306798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).