[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate

C13H22O5 — CID 51033280

IUPAC[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate
SMILESCC(=O)OC(CCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C13H22O5/c1-10(14)12(18-11(2)15)6-5-9-17-13-7-3-4-8-16-13/h12-13H,3-9H2,1-2H3
InChIKeyOIFKZSKIAKYJGN-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds7

About [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate

[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate (PubChem CID 51033280) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate
PubChem CID51033280
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate
SMILESCC(=O)OC(CCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C13H22O5/c1-10(14)12(18-11(2)15)6-5-9-17-13-7-3-4-8-16-13/h12-13H,3-9H2,1-2H3
InChIKeyOIFKZSKIAKYJGN-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate?
The IUPAC name of [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate (CID 51033280) is [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate.
What is the SMILES notation for [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate?
The canonical SMILES for [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate is CC(=O)OC(CCCOC1CCCCO1)C(C)=O.
What is the InChIKey of [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate?
The InChIKey is OIFKZSKIAKYJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-10(14)12(18-11(2)15)6-5-9-17-13-7-3-4-8-16-13/h12-13H,3-9H2,1-2H3.
What are the key properties of [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate?
[6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(oxan-2-yloxy)-2-oxohexan-3-yl] acetate is sourced from PubChem (CID 51033280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).