[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate

C19H28O2 — CID 57243297

IUPAC[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H28O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h6-10,14,16-17H,5,11-13H2,1-4H3/t14?,16?,17-/m0/s1
InChIKeyQECAJEFVDRMNTF-PREGVCBESA-N
MW288.43 g/mol
LogP4.72
Rot. Bonds4

About [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate

[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate (PubChem CID 57243297) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
PubChem CID57243297
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H28O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h6-10,14,16-17H,5,11-13H2,1-4H3/t14?,16?,17-/m0/s1
InChIKeyQECAJEFVDRMNTF-PREGVCBESA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.72
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-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(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-[(1S)-cyclopent-2-en-1-yl]acetate
CID 11824011
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
CID 10505607
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The IUPAC name of [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate (CID 57243297) is [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate.
What is the SMILES notation for [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The canonical SMILES for [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate is CCC(=O)O[C@H]1CC(C)CCC1C(C)(C)c1ccccc1.
What is the InChIKey of [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The InChIKey is QECAJEFVDRMNTF-PREGVCBESA-N. The full InChI is InChI=1S/C19H28O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h6-10,14,16-17H,5,11-13H2,1-4H3/t14?,16?,17-/m0/s1.
What are the key properties of [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate has a molecular weight of 288.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate is sourced from PubChem (CID 57243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).