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

C12H16O4 — CID 11096233

IUPAC2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h5-6H,1-2,7-8H2,3-4H3
InChIKeyPRNYCQUEYDGFEE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds4

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

2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione (PubChem CID 11096233) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
PubChem CID11096233
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h5-6H,1-2,7-8H2,3-4H3
InChIKeyPRNYCQUEYDGFEE-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
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(prop-2-enyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione (CID 11096233) is 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione is C=CCC1(CC=C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
The InChIKey is PRNYCQUEYDGFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane-4,6-dione has a molecular weight of 224.26 g/mol, XLogP of 1.96, 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(prop-2-enyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11096233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).