2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

C17H28O — CID 101328376

IUPAC2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C17H28O/c1-15(2)12-8-10-17(15,4)13(11-12)16(3)9-6-5-7-14(16)18/h12-13H,5-11H2,1-4H3/t12-,13+,16?,17+/m1/s1
InChIKeyONAMXFWSDPKGGC-AQVVYNMDSA-N
MW248.41 g/mol
LogP4.60
Rot. Bonds1

About 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328376) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328376
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C17H28O/c1-15(2)12-8-10-17(15,4)13(11-12)16(3)9-6-5-7-14(16)18/h12-13H,5-11H2,1-4H3/t12-,13+,16?,17+/m1/s1
InChIKeyONAMXFWSDPKGGC-AQVVYNMDSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-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

2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328388
4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328362
4-methyl-4-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328387
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
2-ethyl-1-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328525
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328351
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328376) is 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O.
What is the InChIKey of 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is ONAMXFWSDPKGGC-AQVVYNMDSA-N. The full InChI is InChI=1S/C17H28O/c1-15(2)12-8-10-17(15,4)13(11-12)16(3)9-6-5-7-14(16)18/h12-13H,5-11H2,1-4H3/t12-,13+,16?,17+/m1/s1.
What are the key properties of 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 248.41 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).