1,8-dimethoxyoctane-2,4,7-trione

C10H16O5 — CID 132518011

IUPAC1,8-dimethoxyoctane-2,4,7-trione
SMILESCOCC(=O)CCC(=O)CC(=O)COC
InChIInChI=1S/C10H16O5/c1-14-6-9(12)4-3-8(11)5-10(13)7-15-2/h3-7H2,1-2H3
InChIKeyBIKPIEYHSSOBPZ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.16
Rot. Bonds9

About 1,8-dimethoxyoctane-2,4,7-trione

1,8-dimethoxyoctane-2,4,7-trione (PubChem CID 132518011) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1,8-dimethoxyoctane-2,4,7-trione.

Molecular Properties

Compound Name1,8-dimethoxyoctane-2,4,7-trione
PubChem CID132518011
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1,8-dimethoxyoctane-2,4,7-trione
SMILESCOCC(=O)CCC(=O)CC(=O)COC
InChIInChI=1S/C10H16O5/c1-14-6-9(12)4-3-8(11)5-10(13)7-15-2/h3-7H2,1-2H3
InChIKeyBIKPIEYHSSOBPZ-UHFFFAOYSA-N
XLogP0.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,8-dimethoxyoctane-2,4,7-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxyoctane-2,4,7-trione?
The IUPAC name of 1,8-dimethoxyoctane-2,4,7-trione (CID 132518011) is 1,8-dimethoxyoctane-2,4,7-trione.
What is the SMILES notation for 1,8-dimethoxyoctane-2,4,7-trione?
The canonical SMILES for 1,8-dimethoxyoctane-2,4,7-trione is COCC(=O)CCC(=O)CC(=O)COC.
What is the InChIKey of 1,8-dimethoxyoctane-2,4,7-trione?
The InChIKey is BIKPIEYHSSOBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-14-6-9(12)4-3-8(11)5-10(13)7-15-2/h3-7H2,1-2H3.
What are the key properties of 1,8-dimethoxyoctane-2,4,7-trione?
1,8-dimethoxyoctane-2,4,7-trione has a molecular weight of 216.23 g/mol, XLogP of 0.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxyoctane-2,4,7-trione is sourced from PubChem (CID 132518011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).