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

C17H28O — CID 101328362

IUPAC4-methyl-4-[(1R,2R,4S)-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)CCC(=O)CC1
InChIInChI=1S/C17H28O/c1-15(2)12-5-10-17(15,4)14(11-12)16(3)8-6-13(18)7-9-16/h12,14H,5-11H2,1-4H3/t12-,14+,17+/m0/s1
InChIKeyUIVGCBBPCAPTJM-DXCKQFNASA-N
MW248.41 g/mol
LogP4.60
Rot. Bonds1

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

4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328362) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328362
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name4-methyl-4-[(1R,2R,4S)-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)CCC(=O)CC1
InChIInChI=1S/C17H28O/c1-15(2)12-5-10-17(15,4)14(11-12)16(3)8-6-13(18)7-9-16/h12,14H,5-11H2,1-4H3/t12-,14+,17+/m0/s1
InChIKeyUIVGCBBPCAPTJM-DXCKQFNASA-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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328362) is 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 4-methyl-4-[(1R,2R,4S)-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)CCC(=O)CC1.
What is the InChIKey of 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is UIVGCBBPCAPTJM-DXCKQFNASA-N. The full InChI is InChI=1S/C17H28O/c1-15(2)12-5-10-17(15,4)14(11-12)16(3)8-6-13(18)7-9-16/h12,14H,5-11H2,1-4H3/t12-,14+,17+/m0/s1.
What are the key properties of 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
4-methyl-4-[(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 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).