[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate

C19H27IO2 — CID 135024955

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)c1ccccc1I
InChIInChI=1S/C19H27IO2/c1-12(2)15-10-9-13(3)11-18(15)22-19(21)14(4)16-7-5-6-8-17(16)20/h5-8,12-15,18H,9-11H2,1-4H3/t13-,14?,15?,18-/m1/s1
InChIKeyGZVQVVGWNFYELP-SEVFCGSRSA-N
MW414.33 g/mol
LogP5.40
Rot. Bonds4

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate (PubChem CID 135024955) has the molecular formula C19H27IO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
PubChem CID135024955
Molecular FormulaC19H27IO2
Molecular Weight414.33 g/mol
Exact Mass414.11
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)c1ccccc1I
InChIInChI=1S/C19H27IO2/c1-12(2)15-10-9-13(3)11-18(15)22-19(21)14(4)16-7-5-6-8-17(16)20/h5-8,12-15,18H,9-11H2,1-4H3/t13-,14?,15?,18-/m1/s1
InChIKeyGZVQVVGWNFYELP-SEVFCGSRSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate (CID 135024955) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate is CC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)c1ccccc1I.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate?
The InChIKey is GZVQVVGWNFYELP-SEVFCGSRSA-N. The full InChI is InChI=1S/C19H27IO2/c1-12(2)15-10-9-13(3)11-18(15)22-19(21)14(4)16-7-5-6-8-17(16)20/h5-8,12-15,18H,9-11H2,1-4H3/t13-,14?,15?,18-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate?
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate has a molecular weight of 414.33 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate is sourced from PubChem (CID 135024955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).