[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate

C19H28O2 — CID 7431952

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C19H28O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyJXILMICIUDORQR-BPQIPLTHSA-N
MW288.43 g/mol
LogP4.62
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate (PubChem CID 7431952) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate
PubChem CID7431952
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C19H28O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyJXILMICIUDORQR-BPQIPLTHSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.62
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-propan-2-ylcyclohexyl] 3-phenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate (CID 7431952) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCc1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate?
The InChIKey is JXILMICIUDORQR-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H28O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate has a molecular weight of 288.43 g/mol, XLogP of 4.62, 5 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-propan-2-ylcyclohexyl] 3-phenylpropanoate is sourced from PubChem (CID 7431952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).