[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate

C21H32O2 — CID 173009492

IUPAC[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C21H32O2/c1-15-12-13-17(18(14-15)23-19(22)20(2,3)4)21(5,6)16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t15-,17?,18?/m1/s1
InChIKeyQCJKIRYHJKTCLL-FAEJEUNOSA-N
MW316.49 g/mol
LogP5.36
Rot. Bonds3

About [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate

[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate (PubChem CID 173009492) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
PubChem CID173009492
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C21H32O2/c1-15-12-13-17(18(14-15)23-19(22)20(2,3)4)21(5,6)16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t15-,17?,18?/m1/s1
InChIKeyQCJKIRYHJKTCLL-FAEJEUNOSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate
CID 15907654
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
CID 11014972
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate (CID 173009492) is [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate is C[C@@H]1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is QCJKIRYHJKTCLL-FAEJEUNOSA-N. The full InChI is InChI=1S/C21H32O2/c1-15-12-13-17(18(14-15)23-19(22)20(2,3)4)21(5,6)16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t15-,17?,18?/m1/s1.
What are the key properties of [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate?
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 316.49 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).