3-methyl-7-oxabicyclo[4.2.1]nonan-8-one

C9H14O2 — CID 123527632

IUPAC3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
SMILESCC1CCC2CC(C1)C(=O)O2
InChIInChI=1S/C9H14O2/c1-6-2-3-8-5-7(4-6)9(10)11-8/h6-8H,2-5H2,1H3
InChIKeyGBLWVDSJXHCJPE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one

3-methyl-7-oxabicyclo[4.2.1]nonan-8-one (PubChem CID 123527632) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one.

Molecular Properties

Compound Name3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
PubChem CID123527632
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
SMILESCC1CCC2CC(C1)C(=O)O2
InChIInChI=1S/C9H14O2/c1-6-2-3-8-5-7(4-6)9(10)11-8/h6-8H,2-5H2,1H3
InChIKeyGBLWVDSJXHCJPE-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-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
CID 59832837
6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
CID 15519217
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one?
The IUPAC name of 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one (CID 123527632) is 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one.
What is the SMILES notation for 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one?
The canonical SMILES for 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one is CC1CCC2CC(C1)C(=O)O2.
What is the InChIKey of 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one?
The InChIKey is GBLWVDSJXHCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-2-3-8-5-7(4-6)9(10)11-8/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-7-oxabicyclo[4.2.1]nonan-8-one?
3-methyl-7-oxabicyclo[4.2.1]nonan-8-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-7-oxabicyclo[4.2.1]nonan-8-one is sourced from PubChem (CID 123527632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).