2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione

C14H16O5 — CID 70512552

IUPAC2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccc(C2OC(=O)C(C)(C)C(=O)O2)cc1
InChIInChI=1S/C14H16O5/c1-4-17-10-7-5-9(6-8-10)11-18-12(15)14(2,3)13(16)19-11/h5-8,11H,4H2,1-3H3
InChIKeyGCUFTTBXVLQQDE-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.21
Rot. Bonds3

About 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione

2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 70512552) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
PubChem CID70512552
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccc(C2OC(=O)C(C)(C)C(=O)O2)cc1
InChIInChI=1S/C14H16O5/c1-4-17-10-7-5-9(6-8-10)11-18-12(15)14(2,3)13(16)19-11/h5-8,11H,4H2,1-3H3
InChIKeyGCUFTTBXVLQQDE-UHFFFAOYSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 40629509
2-(4-ethoxyphenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82114341
2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175125033
(5S)-5-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 708719
trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768881
3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 106694973
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
2-(4-ethoxyphenyl)cyclohexan-1-amine
CID 62800786
(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
CID 102348433
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187755
4-(4-ethoxyphenyl)piperidine
CID 21495191

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione (CID 70512552) is 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione is CCOc1ccc(C2OC(=O)C(C)(C)C(=O)O2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GCUFTTBXVLQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-17-10-7-5-9(6-8-10)11-18-12(15)14(2,3)13(16)19-11/h5-8,11H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione?
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 264.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70512552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).