3-methyl-6-oxabicyclo[3.2.2]nonan-7-one

C9H14O2 — CID 123684123

IUPAC3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
SMILESCC1CC2CCC(C1)C(=O)O2
InChIInChI=1S/C9H14O2/c1-6-4-7-2-3-8(5-6)11-9(7)10/h6-8H,2-5H2,1H3
InChIKeyPOVRMCDPMGVEQF-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one

3-methyl-6-oxabicyclo[3.2.2]nonan-7-one (PubChem CID 123684123) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
PubChem CID123684123
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
SMILESCC1CC2CCC(C1)C(=O)O2
InChIInChI=1S/C9H14O2/c1-6-4-7-2-3-8(5-6)11-9(7)10/h6-8H,2-5H2,1H3
InChIKeyPOVRMCDPMGVEQF-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
4,8-dimethyl-2-oxabicyclo[4.3.1]decan-3-one
CID 139473575
(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octane
CID 155450472
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 132551226
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
3-methyl-8-methylidenebicyclo[3.2.1]octane
CID 90879881

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one (CID 123684123) is 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one is CC1CC2CCC(C1)C(=O)O2.
What is the InChIKey of 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one?
The InChIKey is POVRMCDPMGVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-7-2-3-8(5-6)11-9(7)10/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one?
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one has a molecular weight of 154.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 123684123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).