(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C9H8Cl2O3 — CID 13400957

IUPAC(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=C(Cl)C1=O
InChIInChI=1S/C9H8Cl2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3
InChIKeyCVPOEXPYPKHEBU-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.14
Rot. Bonds1

About (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 13400957) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID13400957
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=C(Cl)C1=O
InChIInChI=1S/C9H8Cl2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3
InChIKeyCVPOEXPYPKHEBU-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
(3-Chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400954
[(1S)-3-chloro-1,2,4-trimethyl-6-oxocyclohexa-2,4-dien-1-yl] propanoate
CID 89932528
(1,3-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 101289896
Acetic acid 3-chloro-1-methyl-6-oxo-2,4-cyclohexadienyl ester
CID 57494089
3,5-Dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl propanoate
CID 71397156
[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 101722553
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122663

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 13400957) is (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Cl)C=C(Cl)C1=O.
What is the InChIKey of (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is CVPOEXPYPKHEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3.
What are the key properties of (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 235.07 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 13400957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).