9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C12H18O3 — CID 58887285

IUPAC9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCCC1C2CC3C(OC(=O)C13)C2O
InChIInChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3
InChIKeyRNIGEJNHEABLCZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.35
Rot. Bonds3

About 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 58887285) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID58887285
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCCC1C2CC3C(OC(=O)C13)C2O
InChIInChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3
InChIKeyRNIGEJNHEABLCZ-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 58887285) is 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCCCC1C2CC3C(OC(=O)C13)C2O.
What is the InChIKey of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RNIGEJNHEABLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3.
What are the key properties of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 210.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 58887285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).