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

C19H28O2 — CID 11011673

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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-/m1/s1
InChIKeyQECAJEFVDRMNTF-DJIMGWMZSA-N
MW288.43 g/mol
LogP4.72
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate (PubChem CID 11011673) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
PubChem CID11011673
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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-/m1/s1
InChIKeyQECAJEFVDRMNTF-DJIMGWMZSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate (CID 11011673) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate is CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
The InChIKey is QECAJEFVDRMNTF-DJIMGWMZSA-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-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate?
[(1R,2S,5R)-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 [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate is sourced from PubChem (CID 11011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).