(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate

C9H16O6 — CID 10727625

IUPAC(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate
SMILESCOC(CCCC(C=O)OC(C)=O)OO
InChIInChI=1S/C9H16O6/c1-7(11)14-8(6-10)4-3-5-9(13-2)15-12/h6,8-9,12H,3-5H2,1-2H3
InChIKeyXNMSKHQPUQXYOP-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.75
Rot. Bonds8

About (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate

(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate (PubChem CID 10727625) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate
PubChem CID10727625
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate
SMILESCOC(CCCC(C=O)OC(C)=O)OO
InChIInChI=1S/C9H16O6/c1-7(11)14-8(6-10)4-3-5-9(13-2)15-12/h6,8-9,12H,3-5H2,1-2H3
InChIKeyXNMSKHQPUQXYOP-UHFFFAOYSA-N
XLogP0.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate 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 (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate?
The IUPAC name of (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate (CID 10727625) is (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate.
What is the SMILES notation for (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate?
The canonical SMILES for (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate is COC(CCCC(C=O)OC(C)=O)OO.
What is the InChIKey of (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate?
The InChIKey is XNMSKHQPUQXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(11)14-8(6-10)4-3-5-9(13-2)15-12/h6,8-9,12H,3-5H2,1-2H3.
What are the key properties of (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate?
(6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate has a molecular weight of 220.22 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate is sourced from PubChem (CID 10727625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).