1,3,7-trioxecane-4,6,8,10-tetrone

C7H6O7 — CID 58502714

IUPAC1,3,7-trioxecane-4,6,8,10-tetrone
SMILESO=C1CC(=O)OC(=O)CC(=O)OCO1
InChIInChI=1S/C7H6O7/c8-4-1-6(10)14-7(11)2-5(9)13-3-12-4/h1-3H2
InChIKeyMUHRYTLBBDNAHA-UHFFFAOYSA-N
MW202.12 g/mol
LogP-1.11
Rot. Bonds

About 1,3,7-trioxecane-4,6,8,10-tetrone

1,3,7-trioxecane-4,6,8,10-tetrone (PubChem CID 58502714) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is 1,3,7-trioxecane-4,6,8,10-tetrone.

Molecular Properties

Compound Name1,3,7-trioxecane-4,6,8,10-tetrone
PubChem CID58502714
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name1,3,7-trioxecane-4,6,8,10-tetrone
SMILESO=C1CC(=O)OC(=O)CC(=O)OCO1
InChIInChI=1S/C7H6O7/c8-4-1-6(10)14-7(11)2-5(9)13-3-12-4/h1-3H2
InChIKeyMUHRYTLBBDNAHA-UHFFFAOYSA-N
XLogP-1.11
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3,7-trioxecane-4,6,8,10-tetrone?
The IUPAC name of 1,3,7-trioxecane-4,6,8,10-tetrone (CID 58502714) is 1,3,7-trioxecane-4,6,8,10-tetrone.
What is the SMILES notation for 1,3,7-trioxecane-4,6,8,10-tetrone?
The canonical SMILES for 1,3,7-trioxecane-4,6,8,10-tetrone is O=C1CC(=O)OC(=O)CC(=O)OCO1.
What is the InChIKey of 1,3,7-trioxecane-4,6,8,10-tetrone?
The InChIKey is MUHRYTLBBDNAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O7/c8-4-1-6(10)14-7(11)2-5(9)13-3-12-4/h1-3H2.
What are the key properties of 1,3,7-trioxecane-4,6,8,10-tetrone?
1,3,7-trioxecane-4,6,8,10-tetrone has a molecular weight of 202.12 g/mol, XLogP of -1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trioxecane-4,6,8,10-tetrone is sourced from PubChem (CID 58502714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).