5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H26O4 — CID 25213163

IUPAC5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1
InChIInChI=1S/C20H26O4/c1-4-14-10-6-7-11-15(14)20(12-8-5-9-13-20)16-17(21)23-19(2,3)24-18(16)22/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3
InChIKeySGMSGXWTALPYAU-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.90
Rot. Bonds3

About 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 25213163) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID25213163
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1
InChIInChI=1S/C20H26O4/c1-4-14-10-6-7-11-15(14)20(12-8-5-9-13-20)16-17(21)23-19(2,3)24-18(16)22/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3
InChIKeySGMSGXWTALPYAU-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 44543508
Diethyl dibenzylpropanedioate
CID 222519
(e)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 10087616
dimethyl (R,E)-2-(1,3-diphenylallyl)malonate
CID 11141880
5,7-Dioxaspiro[2.5]octane-4,8-dione, 6,6-dimethyl-1-phenyl-
CID 11184166
diethyl 3,4-dihydro-4-vinylnaphthalene-2,2(1H)-dicarboxylate
CID 24991933
Diethyl (2-phenylpropan-2-yl)propanedioate
CID 298884
Dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 5291879
[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
CID 168300869

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 25213163) is 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1.
What is the InChIKey of 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SGMSGXWTALPYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-14-10-6-7-11-15(14)20(12-8-5-9-13-20)16-17(21)23-19(2,3)24-18(16)22/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 330.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25213163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).