8-(oxan-2-yloxy)octan-2-one

C13H24O3 — CID 15595177

IUPAC8-(oxan-2-yloxy)octan-2-one
SMILESCC(=O)CCCCCCOC1CCCCO1
InChIInChI=1S/C13H24O3/c1-12(14)8-4-2-3-6-10-15-13-9-5-7-11-16-13/h13H,2-11H2,1H3
InChIKeyPNZGUVNADYZLAF-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds8

About 8-(oxan-2-yloxy)octan-2-one

8-(oxan-2-yloxy)octan-2-one (PubChem CID 15595177) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 8-(oxan-2-yloxy)octan-2-one.

Molecular Properties

Compound Name8-(oxan-2-yloxy)octan-2-one
PubChem CID15595177
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name8-(oxan-2-yloxy)octan-2-one
SMILESCC(=O)CCCCCCOC1CCCCO1
InChIInChI=1S/C13H24O3/c1-12(14)8-4-2-3-6-10-15-13-9-5-7-11-16-13/h13H,2-11H2,1H3
InChIKeyPNZGUVNADYZLAF-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-(oxan-2-yloxy)octan-2-one?
The IUPAC name of 8-(oxan-2-yloxy)octan-2-one (CID 15595177) is 8-(oxan-2-yloxy)octan-2-one.
What is the SMILES notation for 8-(oxan-2-yloxy)octan-2-one?
The canonical SMILES for 8-(oxan-2-yloxy)octan-2-one is CC(=O)CCCCCCOC1CCCCO1.
What is the InChIKey of 8-(oxan-2-yloxy)octan-2-one?
The InChIKey is PNZGUVNADYZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(14)8-4-2-3-6-10-15-13-9-5-7-11-16-13/h13H,2-11H2,1H3.
What are the key properties of 8-(oxan-2-yloxy)octan-2-one?
8-(oxan-2-yloxy)octan-2-one has a molecular weight of 228.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-2-yloxy)octan-2-one is sourced from PubChem (CID 15595177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).