(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate

C11H20O6 — CID 10705675

IUPAC(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate
SMILESCOC(OO)C(C)(C)CCC(C=O)OC(C)=O
InChIInChI=1S/C11H20O6/c1-8(13)16-9(7-12)5-6-11(2,3)10(15-4)17-14/h7,9-10,14H,5-6H2,1-4H3
InChIKeyWXIYCAGLZZRVIS-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.39
Rot. Bonds8

About (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate

(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate (PubChem CID 10705675) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate
PubChem CID10705675
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate
SMILESCOC(OO)C(C)(C)CCC(C=O)OC(C)=O
InChIInChI=1S/C11H20O6/c1-8(13)16-9(7-12)5-6-11(2,3)10(15-4)17-14/h7,9-10,14H,5-6H2,1-4H3
InChIKeyWXIYCAGLZZRVIS-UHFFFAOYSA-N
XLogP1.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate?
The IUPAC name of (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate (CID 10705675) is (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate.
What is the SMILES notation for (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate?
The canonical SMILES for (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate is COC(OO)C(C)(C)CCC(C=O)OC(C)=O.
What is the InChIKey of (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate?
The InChIKey is WXIYCAGLZZRVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-8(13)16-9(7-12)5-6-11(2,3)10(15-4)17-14/h7,9-10,14H,5-6H2,1-4H3.
What are the key properties of (6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate?
(6-hydroperoxy-6-methoxy-5,5-dimethyl-1-oxohexan-2-yl) acetate has a molecular weight of 248.27 g/mol, XLogP of 1.39, 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-5,5-dimethyl-1-oxohexan-2-yl) acetate is sourced from PubChem (CID 10705675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).