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

C17H28O — CID 101328351

IUPAC3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1CCCC(=O)C1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H28O/c1-11-6-5-7-14(18)15(11)13-10-12-8-9-17(13,4)16(12,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12-,13+,15?,17+/m0/s1
InChIKeyCZUXKYIOPLSWRX-KZMZLBCVSA-N
MW248.41 g/mol
LogP4.45
Rot. Bonds1

About 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328351) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328351
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1CCCC(=O)C1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H28O/c1-11-6-5-7-14(18)15(11)13-10-12-8-9-17(13,4)16(12,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12-,13+,15?,17+/m0/s1
InChIKeyCZUXKYIOPLSWRX-KZMZLBCVSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one with MolForge

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Related Compounds

(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661
2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 102059550
2-methyl-5-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328359
3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328383
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328321
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
1,7,7-trimethyl-2-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)bicyclo[2.2.1]heptane
CID 91605552
(1S,2S,4R,5R)-4,5-dimethyl-2-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98137939
(1R,2R,4R,5S)-4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99979364
4-methyl-3-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328518
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328351) is 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CC1CCCC(=O)C1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is CZUXKYIOPLSWRX-KZMZLBCVSA-N. The full InChI is InChI=1S/C17H28O/c1-11-6-5-7-14(18)15(11)13-10-12-8-9-17(13,4)16(12,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12-,13+,15?,17+/m0/s1.
What are the key properties of 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 248.41 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).