2-(oxan-2-yloxy)octan-3-one

C13H24O3 — CID 134861568

IUPAC2-(oxan-2-yloxy)octan-3-one
SMILESCCCCCC(=O)C(C)OC1CCCCO1
InChIInChI=1S/C13H24O3/c1-3-4-5-8-12(14)11(2)16-13-9-6-7-10-15-13/h11,13H,3-10H2,1-2H3
InChIKeyXXTVTNAWALNNNK-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds7

About 2-(oxan-2-yloxy)octan-3-one

2-(oxan-2-yloxy)octan-3-one (PubChem CID 134861568) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)octan-3-one.

Molecular Properties

Compound Name2-(oxan-2-yloxy)octan-3-one
PubChem CID134861568
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-(oxan-2-yloxy)octan-3-one
SMILESCCCCCC(=O)C(C)OC1CCCCO1
InChIInChI=1S/C13H24O3/c1-3-4-5-8-12(14)11(2)16-13-9-6-7-10-15-13/h11,13H,3-10H2,1-2H3
InChIKeyXXTVTNAWALNNNK-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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 2-(oxan-2-yloxy)octan-3-one?
The IUPAC name of 2-(oxan-2-yloxy)octan-3-one (CID 134861568) is 2-(oxan-2-yloxy)octan-3-one.
What is the SMILES notation for 2-(oxan-2-yloxy)octan-3-one?
The canonical SMILES for 2-(oxan-2-yloxy)octan-3-one is CCCCCC(=O)C(C)OC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yloxy)octan-3-one?
The InChIKey is XXTVTNAWALNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-8-12(14)11(2)16-13-9-6-7-10-15-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 2-(oxan-2-yloxy)octan-3-one?
2-(oxan-2-yloxy)octan-3-one has a molecular weight of 228.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)octan-3-one is sourced from PubChem (CID 134861568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).