4-methyl-3-oxabicyclo[4.3.2]undecan-2-one

C11H18O2 — CID 123229983

IUPAC4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
SMILESCC1CC2CCCC(CC2)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8-7-9-3-2-4-10(6-5-9)11(12)13-8/h8-10H,2-7H2,1H3
InChIKeyDJHHGBWTFCZLKH-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds

About 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one

4-methyl-3-oxabicyclo[4.3.2]undecan-2-one (PubChem CID 123229983) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one.

Molecular Properties

Compound Name4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
PubChem CID123229983
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
SMILESCC1CC2CCCC(CC2)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8-7-9-3-2-4-10(6-5-9)11(12)13-8/h8-10H,2-7H2,1H3
InChIKeyDJHHGBWTFCZLKH-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
(3R)-3-methylbicyclo[4.3.3]dodecane
CID 140778138
3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 56620070
methane;(2S)-2-methylbicyclo[3.3.1]nonane
CID 165048741
(3R,5R)-5-methyl-2-oxooxolane-3-carboxylic acid
CID 129375031
3-ethanethioyl-5-methyloxolan-2-one
CID 134985857
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
CID 15519217
(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
CID 67708903

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one?
The IUPAC name of 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one (CID 123229983) is 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one.
What is the SMILES notation for 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one?
The canonical SMILES for 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one is CC1CC2CCCC(CC2)C(=O)O1.
What is the InChIKey of 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one?
The InChIKey is DJHHGBWTFCZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-7-9-3-2-4-10(6-5-9)11(12)13-8/h8-10H,2-7H2,1H3.
What are the key properties of 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one?
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxabicyclo[4.3.2]undecan-2-one is sourced from PubChem (CID 123229983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).