2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C11H16O2 — CID 59623064

IUPAC2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C11H16O2/c1-5(2)9-6-3-7-8(4-6)11(12)13-10(7)9/h5-10H,3-4H2,1-2H3
InChIKeyMFEXXSJKTUZICV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.84
Rot. Bonds1

About 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 59623064) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID59623064
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C11H16O2/c1-5(2)9-6-3-7-8(4-6)11(12)13-10(7)9/h5-10H,3-4H2,1-2H3
InChIKeyMFEXXSJKTUZICV-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 59623064) is 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC(C)C1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is MFEXXSJKTUZICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5(2)9-6-3-7-8(4-6)11(12)13-10(7)9/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 59623064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).