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

C8H14O5 — CID 10750174

IUPAC(6-hydroperoxy-1-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C=O)CCCCOO
InChIInChI=1S/C8H14O5/c1-7(10)13-8(6-9)4-2-3-5-12-11/h6,8,11H,2-5H2,1H3
InChIKeyDWRLINWLYCHUFL-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.78
Rot. Bonds7

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

(6-hydroperoxy-1-oxohexan-2-yl) acetate (PubChem CID 10750174) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (6-hydroperoxy-1-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(6-hydroperoxy-1-oxohexan-2-yl) acetate
PubChem CID10750174
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(6-hydroperoxy-1-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C=O)CCCCOO
InChIInChI=1S/C8H14O5/c1-7(10)13-8(6-9)4-2-3-5-12-11/h6,8,11H,2-5H2,1H3
InChIKeyDWRLINWLYCHUFL-UHFFFAOYSA-N
XLogP0.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-1-oxohexan-2-yl) acetate?
The IUPAC name of (6-hydroperoxy-1-oxohexan-2-yl) acetate (CID 10750174) is (6-hydroperoxy-1-oxohexan-2-yl) acetate.
What is the SMILES notation for (6-hydroperoxy-1-oxohexan-2-yl) acetate?
The canonical SMILES for (6-hydroperoxy-1-oxohexan-2-yl) acetate is CC(=O)OC(C=O)CCCCOO.
What is the InChIKey of (6-hydroperoxy-1-oxohexan-2-yl) acetate?
The InChIKey is DWRLINWLYCHUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-7(10)13-8(6-9)4-2-3-5-12-11/h6,8,11H,2-5H2,1H3.
What are the key properties of (6-hydroperoxy-1-oxohexan-2-yl) acetate?
(6-hydroperoxy-1-oxohexan-2-yl) acetate has a molecular weight of 190.19 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroperoxy-1-oxohexan-2-yl) acetate is sourced from PubChem (CID 10750174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).