2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione

C12H20O4 — CID 23303482

IUPAC2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(CC(C)C)OC(=O)CC(=O)O1
InChIInChI=1S/C12H20O4/c1-8(2)6-12(7-9(3)4)15-10(13)5-11(14)16-12/h8-9H,5-7H2,1-4H3
InChIKeyZEPGMTAXWLWKJI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.27
Rot. Bonds4

About 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione

2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 23303482) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
PubChem CID23303482
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(CC(C)C)OC(=O)CC(=O)O1
InChIInChI=1S/C12H20O4/c1-8(2)6-12(7-9(3)4)15-10(13)5-11(14)16-12/h8-9H,5-7H2,1-4H3
InChIKeyZEPGMTAXWLWKJI-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (CID 23303482) is 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is CC(C)CC1(CC(C)C)OC(=O)CC(=O)O1.
What is the InChIKey of 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is ZEPGMTAXWLWKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)6-12(7-9(3)4)15-10(13)5-11(14)16-12/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 228.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23303482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).