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

C17H22O4 — CID 25212663

IUPAC5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H22O4/c1-6-11-9-7-8-10-12(11)16(2,3)13-14(18)20-17(4,5)21-15(13)19/h7-10,13H,6H2,1-5H3
InChIKeyPYJNSIYRZSLMAN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.98
Rot. Bonds3

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

5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 25212663) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID25212663
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H22O4/c1-6-11-9-7-8-10-12(11)16(2,3)13-14(18)20-17(4,5)21-15(13)19/h7-10,13H,6H2,1-5H3
InChIKeyPYJNSIYRZSLMAN-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(2-ethylphenyl)propan-2-yl]-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-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 44543508
Diethyl dibenzylpropanedioate
CID 222519
dimethyl 2-[(1S)-1-phenylprop-2-enyl]propanedioate
CID 641408
(e)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 10087616
Propanedioic acid, (1-phenylethyl)-, diethyl ester
CID 10244552

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 25212663) is 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PYJNSIYRZSLMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-11-9-7-8-10-12(11)16(2,3)13-14(18)20-17(4,5)21-15(13)19/h7-10,13H,6H2,1-5H3.
What are the key properties of 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 290.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25212663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).