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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Related Compounds

(1S,2S,3S,6R,7S)-2-fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98093547
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 89483849
N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide
CID 163430349
2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
CID 58225812
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017

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).