1,1,4,4-tetramethoxypentan-3-one

C9H18O5 — CID 142664162

IUPAC1,1,4,4-tetramethoxypentan-3-one
SMILESCOC(CC(=O)C(C)(OC)OC)OC
InChIInChI=1S/C9H18O5/c1-9(13-4,14-5)7(10)6-8(11-2)12-3/h8H,6H2,1-5H3
InChIKeyPHXXNOZSIZRKNB-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.57
Rot. Bonds7

About 1,1,4,4-tetramethoxypentan-3-one

1,1,4,4-tetramethoxypentan-3-one (PubChem CID 142664162) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1,1,4,4-tetramethoxypentan-3-one.

Molecular Properties

Compound Name1,1,4,4-tetramethoxypentan-3-one
PubChem CID142664162
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name1,1,4,4-tetramethoxypentan-3-one
SMILESCOC(CC(=O)C(C)(OC)OC)OC
InChIInChI=1S/C9H18O5/c1-9(13-4,14-5)7(10)6-8(11-2)12-3/h8H,6H2,1-5H3
InChIKeyPHXXNOZSIZRKNB-UHFFFAOYSA-N
XLogP0.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,4,4-tetramethoxypentan-3-one 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 1,1,4,4-tetramethoxypentan-3-one?
The IUPAC name of 1,1,4,4-tetramethoxypentan-3-one (CID 142664162) is 1,1,4,4-tetramethoxypentan-3-one.
What is the SMILES notation for 1,1,4,4-tetramethoxypentan-3-one?
The canonical SMILES for 1,1,4,4-tetramethoxypentan-3-one is COC(CC(=O)C(C)(OC)OC)OC.
What is the InChIKey of 1,1,4,4-tetramethoxypentan-3-one?
The InChIKey is PHXXNOZSIZRKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-9(13-4,14-5)7(10)6-8(11-2)12-3/h8H,6H2,1-5H3.
What are the key properties of 1,1,4,4-tetramethoxypentan-3-one?
1,1,4,4-tetramethoxypentan-3-one has a molecular weight of 206.24 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethoxypentan-3-one is sourced from PubChem (CID 142664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).