1,5-dioxecane-2,4-dione

C8H12O4 — CID 11708136

IUPAC1,5-dioxecane-2,4-dione
SMILESO=C1CC(=O)OCCCCCO1
InChIInChI=1S/C8H12O4/c9-7-6-8(10)12-5-3-1-2-4-11-7/h1-6H2
InChIKeySSEPPSYDJURDAF-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds

About 1,5-dioxecane-2,4-dione

1,5-dioxecane-2,4-dione (PubChem CID 11708136) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,5-dioxecane-2,4-dione.

Molecular Properties

Compound Name1,5-dioxecane-2,4-dione
PubChem CID11708136
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,5-dioxecane-2,4-dione
SMILESO=C1CC(=O)OCCCCCO1
InChIInChI=1S/C8H12O4/c9-7-6-8(10)12-5-3-1-2-4-11-7/h1-6H2
InChIKeySSEPPSYDJURDAF-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
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 1,5-dioxecane-2,4-dione?
The IUPAC name of 1,5-dioxecane-2,4-dione (CID 11708136) is 1,5-dioxecane-2,4-dione.
What is the SMILES notation for 1,5-dioxecane-2,4-dione?
The canonical SMILES for 1,5-dioxecane-2,4-dione is O=C1CC(=O)OCCCCCO1.
What is the InChIKey of 1,5-dioxecane-2,4-dione?
The InChIKey is SSEPPSYDJURDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7-6-8(10)12-5-3-1-2-4-11-7/h1-6H2.
What are the key properties of 1,5-dioxecane-2,4-dione?
1,5-dioxecane-2,4-dione has a molecular weight of 172.18 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxecane-2,4-dione is sourced from PubChem (CID 11708136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).