5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H22O5 — CID 139214245

IUPAC5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)=CC1C(C(=O)C2C(=O)OC(C)(C)OC2=O)C1(C)C
InChIInChI=1S/C16H22O5/c1-8(2)7-9-11(15(9,3)4)12(17)10-13(18)20-16(5,6)21-14(10)19/h7,9-11H,1-6H3
InChIKeyVBFAVIHTUBLOFA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.25
Rot. Bonds3

About 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 139214245) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID139214245
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)=CC1C(C(=O)C2C(=O)OC(C)(C)OC2=O)C1(C)C
InChIInChI=1S/C16H22O5/c1-8(2)7-9-11(15(9,3)4)12(17)10-13(18)20-16(5,6)21-14(10)19/h7,9-11H,1-6H3
InChIKeyVBFAVIHTUBLOFA-UHFFFAOYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 139214245) is 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)=CC1C(C(=O)C2C(=O)OC(C)(C)OC2=O)C1(C)C.
What is the InChIKey of 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VBFAVIHTUBLOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-8(2)7-9-11(15(9,3)4)12(17)10-13(18)20-16(5,6)21-14(10)19/h7,9-11H,1-6H3.
What are the key properties of 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 294.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139214245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).