2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

C10H12Cl2O3 — CID 135030818

IUPAC2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Cl)=C(Cl)C(C)=C1C
InChIInChI=1S/C10H12Cl2O3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3
InChIKeyFVXKQTAPVFEIMS-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.58
Rot. Bonds2

About 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 135030818) has the molecular formula C10H12Cl2O3 and a molecular weight of 251.11 g/mol. Its IUPAC name is 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID135030818
Molecular FormulaC10H12Cl2O3
Molecular Weight251.11 g/mol
Exact Mass250.02
IUPAC Name2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Cl)=C(Cl)C(C)=C1C
InChIInChI=1S/C10H12Cl2O3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3
InChIKeyFVXKQTAPVFEIMS-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (CID 135030818) is 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(Cl)=C(Cl)C(C)=C1C.
What is the InChIKey of 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is FVXKQTAPVFEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3.
What are the key properties of 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 251.11 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135030818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).