1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione

C13H16O8 — CID 54321585

IUPAC1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
SMILESCC1(C(=O)CC(=O)C2(C)COC(=O)OC2)COC(=O)OC1
InChIInChI=1S/C13H16O8/c1-12(4-18-10(16)19-5-12)8(14)3-9(15)13(2)6-20-11(17)21-7-13/h3-7H2,1-2H3
InChIKeySSBBZOHBMWRJMT-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.86
Rot. Bonds4

About 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione

1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione (PubChem CID 54321585) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
PubChem CID54321585
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
SMILESCC1(C(=O)CC(=O)C2(C)COC(=O)OC2)COC(=O)OC1
InChIInChI=1S/C13H16O8/c1-12(4-18-10(16)19-5-12)8(14)3-9(15)13(2)6-20-11(17)21-7-13/h3-7H2,1-2H3
InChIKeySSBBZOHBMWRJMT-UHFFFAOYSA-N
XLogP0.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione (CID 54321585) is 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione is CC1(C(=O)CC(=O)C2(C)COC(=O)OC2)COC(=O)OC1.
What is the InChIKey of 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione?
The InChIKey is SSBBZOHBMWRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-12(4-18-10(16)19-5-12)8(14)3-9(15)13(2)6-20-11(17)21-7-13/h3-7H2,1-2H3.
What are the key properties of 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione?
1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione has a molecular weight of 300.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione is sourced from PubChem (CID 54321585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).