3-cyclooctylpyran-2-one

C13H18O2 — CID 22113990

IUPAC3-cyclooctylpyran-2-one
SMILESO=c1occcc1C1CCCCCCC1
InChIInChI=1S/C13H18O2/c14-13-12(9-6-10-15-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2
InChIKeyRLEGNEMAZOQPDY-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.47
Rot. Bonds1

About 3-cyclooctylpyran-2-one

3-cyclooctylpyran-2-one (PubChem CID 22113990) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-cyclooctylpyran-2-one.

Molecular Properties

Compound Name3-cyclooctylpyran-2-one
PubChem CID22113990
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-cyclooctylpyran-2-one
SMILESO=c1occcc1C1CCCCCCC1
InChIInChI=1S/C13H18O2/c14-13-12(9-6-10-15-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2
InChIKeyRLEGNEMAZOQPDY-UHFFFAOYSA-N
XLogP3.47
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclooctylpyran-2-one?
The IUPAC name of 3-cyclooctylpyran-2-one (CID 22113990) is 3-cyclooctylpyran-2-one.
What is the SMILES notation for 3-cyclooctylpyran-2-one?
The canonical SMILES for 3-cyclooctylpyran-2-one is O=c1occcc1C1CCCCCCC1.
What is the InChIKey of 3-cyclooctylpyran-2-one?
The InChIKey is RLEGNEMAZOQPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-13-12(9-6-10-15-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2.
What are the key properties of 3-cyclooctylpyran-2-one?
3-cyclooctylpyran-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctylpyran-2-one is sourced from PubChem (CID 22113990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).