ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H29FO5 — CID 178126584

IUPACethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC.CC.CC1(C)OC(=O)C(C(=O)C2(C)CC(CF)C2)C(=O)O1
InChIInChI=1S/C13H17FO5.2C2H6/c1-12(2)18-10(16)8(11(17)19-12)9(15)13(3)4-7(5-13)6-14;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyIABWOBKVJYAIHY-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.45
Rot. Bonds3

About ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 178126584) has the molecular formula C17H29FO5 and a molecular weight of 332.41 g/mol. Its IUPAC name is ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Nameethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID178126584
Molecular FormulaC17H29FO5
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Nameethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC.CC.CC1(C)OC(=O)C(C(=O)C2(C)CC(CF)C2)C(=O)O1
InChIInChI=1S/C13H17FO5.2C2H6/c1-12(2)18-10(16)8(11(17)19-12)9(15)13(3)4-7(5-13)6-14;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyIABWOBKVJYAIHY-UHFFFAOYSA-N
XLogP3.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.45
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

5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178127130
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
CID 123723200
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765
2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione
CID 163247294
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 141238355
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10997358
2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
CID 123971368
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 175977222

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 178126584) is ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC.CC.CC1(C)OC(=O)C(C(=O)C2(C)CC(CF)C2)C(=O)O1.
What is the InChIKey of ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IABWOBKVJYAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5.2C2H6/c1-12(2)18-10(16)8(11(17)19-12)9(15)13(3)4-7(5-13)6-14;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 332.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 178126584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).