3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one

C13H20O2 — CID 100969318

IUPAC3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
SMILESCC1(C2CCCCC2=O)CCCC(=O)C1
InChIInChI=1S/C13H20O2/c1-13(8-4-5-10(14)9-13)11-6-2-3-7-12(11)15/h11H,2-9H2,1H3
InChIKeyVCKHWIQAWGBKAY-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.90
Rot. Bonds1

About 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one

3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one (PubChem CID 100969318) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
PubChem CID100969318
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
SMILESCC1(C2CCCCC2=O)CCCC(=O)C1
InChIInChI=1S/C13H20O2/c1-13(8-4-5-10(14)9-13)11-6-2-3-7-12(11)15/h11H,2-9H2,1H3
InChIKeyVCKHWIQAWGBKAY-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
CID 130905831
3,3-dimethylcycloheptan-1-one
CID 12702041
4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 91357304
4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 102592779
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
[1-[(1S)-2-oxocyclohexyl]cyclohexyl]azanium
CID 6945981
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
2-(1-aminocyclohexyl)cyclohexan-1-one
CID 2771860

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one?
The IUPAC name of 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one (CID 100969318) is 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one.
What is the SMILES notation for 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one?
The canonical SMILES for 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one is CC1(C2CCCCC2=O)CCCC(=O)C1.
What is the InChIKey of 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one?
The InChIKey is VCKHWIQAWGBKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(8-4-5-10(14)9-13)11-6-2-3-7-12(11)15/h11H,2-9H2,1H3.
What are the key properties of 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one?
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one is sourced from PubChem (CID 100969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).