6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione

C15H17ClO3 — CID 546564

IUPAC6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione
SMILESCCC1C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17ClO3/c1-4-11-12(17)15(2,3)13(19-14(11)18)9-5-7-10(16)8-6-9/h5-8,11,13H,4H2,1-3H3
InChIKeyGKAGFQRGLYYHII-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.56
Rot. Bonds2

About 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione

6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione (PubChem CID 546564) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione
PubChem CID546564
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione
SMILESCCC1C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17ClO3/c1-4-11-12(17)15(2,3)13(19-14(11)18)9-5-7-10(16)8-6-9/h5-8,11,13H,4H2,1-3H3
InChIKeyGKAGFQRGLYYHII-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461515
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4554745
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
5-Ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
CID 550684
6-(2-Fluorophenyl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione
CID 551068
Methyl 2-(acetoxy(4-chlorophenyl)methyl)acrylate
CID 11129334
4-Ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 573634
4-Acetyl-5-(4-chlorophenyl)oxolan-2-one
CID 3068210
4-Acetyl-5-(3-chlorophenyl)oxolan-2-one
CID 3068211
4-Acetyl-5-(2-chlorophenyl)oxolan-2-one
CID 3068212

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione (CID 546564) is 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione is CCC1C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione?
The InChIKey is GKAGFQRGLYYHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-4-11-12(17)15(2,3)13(19-14(11)18)9-5-7-10(16)8-6-9/h5-8,11,13H,4H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione?
6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione has a molecular weight of 280.75 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione is sourced from PubChem (CID 546564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).