1,3,5,7-tetraoxecane-8,10-dione

C6H8O6 — CID 129027461

IUPAC1,3,5,7-tetraoxecane-8,10-dione
SMILESO=C1CC(=O)OCOCOCO1
InChIInChI=1S/C6H8O6/c7-5-1-6(8)12-4-10-2-9-3-11-5/h1-4H2
InChIKeyMJFCQKLFRWEIDX-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.62
Rot. Bonds

About 1,3,5,7-tetraoxecane-8,10-dione

1,3,5,7-tetraoxecane-8,10-dione (PubChem CID 129027461) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 1,3,5,7-tetraoxecane-8,10-dione.

Molecular Properties

Compound Name1,3,5,7-tetraoxecane-8,10-dione
PubChem CID129027461
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name1,3,5,7-tetraoxecane-8,10-dione
SMILESO=C1CC(=O)OCOCOCO1
InChIInChI=1S/C6H8O6/c7-5-1-6(8)12-4-10-2-9-3-11-5/h1-4H2
InChIKeyMJFCQKLFRWEIDX-UHFFFAOYSA-N
XLogP-0.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,5,7-tetraoxecane-8,10-dione?
The IUPAC name of 1,3,5,7-tetraoxecane-8,10-dione (CID 129027461) is 1,3,5,7-tetraoxecane-8,10-dione.
What is the SMILES notation for 1,3,5,7-tetraoxecane-8,10-dione?
The canonical SMILES for 1,3,5,7-tetraoxecane-8,10-dione is O=C1CC(=O)OCOCOCO1.
What is the InChIKey of 1,3,5,7-tetraoxecane-8,10-dione?
The InChIKey is MJFCQKLFRWEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c7-5-1-6(8)12-4-10-2-9-3-11-5/h1-4H2.
What are the key properties of 1,3,5,7-tetraoxecane-8,10-dione?
1,3,5,7-tetraoxecane-8,10-dione has a molecular weight of 176.12 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetraoxecane-8,10-dione is sourced from PubChem (CID 129027461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).