(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate

C11H12Cl2O3 — CID 71397156

IUPAC(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1(CC)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C11H12Cl2O3/c1-3-9(14)16-11(4-2)5-7(12)10(15)8(13)6-11/h5-6H,3-4H2,1-2H3
InChIKeyBAQYNENNXXYLDY-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.92
Rot. Bonds3

About (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate

(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate (PubChem CID 71397156) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate.

Molecular Properties

Compound Name(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate
PubChem CID71397156
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1(CC)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C11H12Cl2O3/c1-3-9(14)16-11(4-2)5-7(12)10(15)8(13)6-11/h5-6H,3-4H2,1-2H3
InChIKeyBAQYNENNXXYLDY-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate?
The IUPAC name of (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate (CID 71397156) is (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate.
What is the SMILES notation for (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate?
The canonical SMILES for (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate is CCC(=O)OC1(CC)C=C(Cl)C(=O)C(Cl)=C1.
What is the InChIKey of (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate?
The InChIKey is BAQYNENNXXYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-3-9(14)16-11(4-2)5-7(12)10(15)8(13)6-11/h5-6H,3-4H2,1-2H3.
What are the key properties of (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate?
(3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate has a molecular weight of 263.12 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-1-ethyl-4-oxocyclohexa-2,5-dien-1-yl) propanoate is sourced from PubChem (CID 71397156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).