4,5,8-trimethoxy-10-methyloxecan-2-one

C13H24O5 — CID 57206343

IUPAC4,5,8-trimethoxy-10-methyloxecan-2-one
SMILESCOC1CCC(OC)C(OC)CC(=O)OC(C)C1
InChIInChI=1S/C13H24O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h9-12H,5-8H2,1-4H3
InChIKeyWHKGBRSYJALCHX-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.54
Rot. Bonds3

About 4,5,8-trimethoxy-10-methyloxecan-2-one

4,5,8-trimethoxy-10-methyloxecan-2-one (PubChem CID 57206343) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4,5,8-trimethoxy-10-methyloxecan-2-one.

Molecular Properties

Compound Name4,5,8-trimethoxy-10-methyloxecan-2-one
PubChem CID57206343
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name4,5,8-trimethoxy-10-methyloxecan-2-one
SMILESCOC1CCC(OC)C(OC)CC(=O)OC(C)C1
InChIInChI=1S/C13H24O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h9-12H,5-8H2,1-4H3
InChIKeyWHKGBRSYJALCHX-UHFFFAOYSA-N
XLogP1.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,8-trimethoxy-10-methyloxecan-2-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 4,5,8-trimethoxy-10-methyloxecan-2-one?
The IUPAC name of 4,5,8-trimethoxy-10-methyloxecan-2-one (CID 57206343) is 4,5,8-trimethoxy-10-methyloxecan-2-one.
What is the SMILES notation for 4,5,8-trimethoxy-10-methyloxecan-2-one?
The canonical SMILES for 4,5,8-trimethoxy-10-methyloxecan-2-one is COC1CCC(OC)C(OC)CC(=O)OC(C)C1.
What is the InChIKey of 4,5,8-trimethoxy-10-methyloxecan-2-one?
The InChIKey is WHKGBRSYJALCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h9-12H,5-8H2,1-4H3.
What are the key properties of 4,5,8-trimethoxy-10-methyloxecan-2-one?
4,5,8-trimethoxy-10-methyloxecan-2-one has a molecular weight of 260.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trimethoxy-10-methyloxecan-2-one is sourced from PubChem (CID 57206343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).