cyclohexanone;4-methylpentan-2-one

C12H22O2 — CID 22995271

IUPACcyclohexanone;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.O=C1CCCCC1
InChIInChI=1S/C6H10O.C6H12O/c7-6-4-2-1-3-5-6;1-5(2)4-6(3)7/h1-5H2;5H,4H2,1-3H3
InChIKeyPHQKZMYRTMPOBK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.14
Rot. Bonds2

About cyclohexanone;4-methylpentan-2-one

cyclohexanone;4-methylpentan-2-one (PubChem CID 22995271) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is cyclohexanone;4-methylpentan-2-one.

Molecular Properties

Compound Namecyclohexanone;4-methylpentan-2-one
PubChem CID22995271
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namecyclohexanone;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.O=C1CCCCC1
InChIInChI=1S/C6H10O.C6H12O/c7-6-4-2-1-3-5-6;1-5(2)4-6(3)7/h1-5H2;5H,4H2,1-3H3
InChIKeyPHQKZMYRTMPOBK-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclohexanone;4-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-2,3-cyclohexadione
CID 3321360
4-Propylcyclohexanone
CID 142482
Cyclohexanone, 2-propyl-
CID 7199
3-Butylpentane-2,4-dione
CID 73763
1-Cyclohexylpropan-1-one
CID 70748
1-Cyclohexylbutan-1-one
CID 73832
4-Cyclohexylbutan-2-one
CID 536973
Cyclohexylacetone
CID 66899
4-Butylcyclohexanone
CID 543708
4-Ethylcyclohexanone
CID 79506
1-Cyclohexylbutane-1,3-dione
CID 162099
1-Cyclohexylbutan-2-one
CID 11469192

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;4-methylpentan-2-one?
The IUPAC name of cyclohexanone;4-methylpentan-2-one (CID 22995271) is cyclohexanone;4-methylpentan-2-one.
What is the SMILES notation for cyclohexanone;4-methylpentan-2-one?
The canonical SMILES for cyclohexanone;4-methylpentan-2-one is CC(=O)CC(C)C.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;4-methylpentan-2-one?
The InChIKey is PHQKZMYRTMPOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C6H12O/c7-6-4-2-1-3-5-6;1-5(2)4-6(3)7/h1-5H2;5H,4H2,1-3H3.
What are the key properties of cyclohexanone;4-methylpentan-2-one?
cyclohexanone;4-methylpentan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;4-methylpentan-2-one is sourced from PubChem (CID 22995271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).