2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione

C14H20O4 — CID 538939

IUPAC2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=C(C)CC1(CC(=C)C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H20O4/c1-9(2)7-14(8-10(3)4)11(15)17-13(5,6)18-12(14)16/h1,3,7-8H2,2,4-6H3
InChIKeyAUBQVGQNVSUNAZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.74
Rot. Bonds4

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

2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione (PubChem CID 538939) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
PubChem CID538939
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=C(C)CC1(CC(=C)C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H20O4/c1-9(2)7-14(8-10(3)4)11(15)17-13(5,6)18-12(14)16/h1,3,7-8H2,2,4-6H3
InChIKeyAUBQVGQNVSUNAZ-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione (CID 538939) is 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione is C=C(C)CC1(CC(=C)C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione?
The InChIKey is AUBQVGQNVSUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)7-14(8-10(3)4)11(15)17-13(5,6)18-12(14)16/h1,3,7-8H2,2,4-6H3.
What are the key properties of 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione has a molecular weight of 252.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).