1,2,3-trioxacyclotridecane-4,13-dione

C10H16O5 — CID 154144328

IUPAC1,2,3-trioxacyclotridecane-4,13-dione
SMILESO=C1CCCCCCCCC(=O)OOO1
InChIInChI=1S/C10H16O5/c11-9-7-5-3-1-2-4-6-8-10(12)14-15-13-9/h1-8H2
InChIKeyNFDXCHFATMXSFO-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.05
Rot. Bonds

About 1,2,3-trioxacyclotridecane-4,13-dione

1,2,3-trioxacyclotridecane-4,13-dione (PubChem CID 154144328) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1,2,3-trioxacyclotridecane-4,13-dione.

Molecular Properties

Compound Name1,2,3-trioxacyclotridecane-4,13-dione
PubChem CID154144328
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1,2,3-trioxacyclotridecane-4,13-dione
SMILESO=C1CCCCCCCCC(=O)OOO1
InChIInChI=1S/C10H16O5/c11-9-7-5-3-1-2-4-6-8-10(12)14-15-13-9/h1-8H2
InChIKeyNFDXCHFATMXSFO-UHFFFAOYSA-N
XLogP2.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 139759555
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CID 12581605
1,3-dioxacyclopentadecane-4,15-dione
CID 54430729
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
(2,6-13C2)oxane-2,6-dione
CID 45039353
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
formonitrile;oxepan-2-one
CID 174857419

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trioxacyclotridecane-4,13-dione?
The IUPAC name of 1,2,3-trioxacyclotridecane-4,13-dione (CID 154144328) is 1,2,3-trioxacyclotridecane-4,13-dione.
What is the SMILES notation for 1,2,3-trioxacyclotridecane-4,13-dione?
The canonical SMILES for 1,2,3-trioxacyclotridecane-4,13-dione is O=C1CCCCCCCCC(=O)OOO1.
What is the InChIKey of 1,2,3-trioxacyclotridecane-4,13-dione?
The InChIKey is NFDXCHFATMXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c11-9-7-5-3-1-2-4-6-8-10(12)14-15-13-9/h1-8H2.
What are the key properties of 1,2,3-trioxacyclotridecane-4,13-dione?
1,2,3-trioxacyclotridecane-4,13-dione has a molecular weight of 216.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trioxacyclotridecane-4,13-dione is sourced from PubChem (CID 154144328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).