[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate

C21H32O2 — CID 59897726

IUPAC[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
SMILESCC1CC[C@H](C(C)C)C(OC(=O)C(C)C(C)c2ccccc2)C1
InChIInChI=1S/C21H32O2/c1-14(2)19-12-11-15(3)13-20(19)23-21(22)17(5)16(4)18-9-7-6-8-10-18/h6-10,14-17,19-20H,11-13H2,1-5H3/t15?,16?,17?,19-,20?/m1/s1
InChIKeyWOZNMVXRZQOMSJ-OFGIBPIPSA-N
MW316.49 g/mol
LogP5.43
Rot. Bonds5

About [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate

[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate (PubChem CID 59897726) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
PubChem CID59897726
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
SMILESCC1CC[C@H](C(C)C)C(OC(=O)C(C)C(C)c2ccccc2)C1
InChIInChI=1S/C21H32O2/c1-14(2)19-12-11-15(3)13-20(19)23-21(22)17(5)16(4)18-9-7-6-8-10-18/h6-10,14-17,19-20H,11-13H2,1-5H3/t15?,16?,17?,19-,20?/m1/s1
InChIKeyWOZNMVXRZQOMSJ-OFGIBPIPSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177460154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214253
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
CID 174669057
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate?
The IUPAC name of [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate (CID 59897726) is [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate.
What is the SMILES notation for [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate?
The canonical SMILES for [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate is CC1CC[C@H](C(C)C)C(OC(=O)C(C)C(C)c2ccccc2)C1.
What is the InChIKey of [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate?
The InChIKey is WOZNMVXRZQOMSJ-OFGIBPIPSA-N. The full InChI is InChI=1S/C21H32O2/c1-14(2)19-12-11-15(3)13-20(19)23-21(22)17(5)16(4)18-9-7-6-8-10-18/h6-10,14-17,19-20H,11-13H2,1-5H3/t15?,16?,17?,19-,20?/m1/s1.
What are the key properties of [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate?
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate has a molecular weight of 316.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate is sourced from PubChem (CID 59897726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).