6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one

C9H14O2 — CID 91189657

IUPAC6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)C1CC2CC1OC2=O
InChIInChI=1S/C9H14O2/c1-5(2)7-3-6-4-8(7)11-9(6)10/h5-8H,3-4H2,1-2H3
InChIKeyHEEJWSCHLKRENB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.59
Rot. Bonds1

About 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one

6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 91189657) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID91189657
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)C1CC2CC1OC2=O
InChIInChI=1S/C9H14O2/c1-5(2)7-3-6-4-8(7)11-9(6)10/h5-8H,3-4H2,1-2H3
InChIKeyHEEJWSCHLKRENB-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 132551227
(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 132551226
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
CID 70791219
(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101255575
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
CID 59787451

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one (CID 91189657) is 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)C1CC2CC1OC2=O.
What is the InChIKey of 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is HEEJWSCHLKRENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5(2)7-3-6-4-8(7)11-9(6)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one?
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 91189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).