[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate

C19H26Cl2O2 — CID 11783256

IUPAC[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate
SMILESCc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C19H26Cl2O2/c1-12-5-8-14(9-6-12)19(3,4)15-10-7-13(2)11-16(15)23-18(22)17(20)21/h5-6,8-9,13,15-17H,7,10-11H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyPRHYSRFNGBLZJB-FVQBIDKESA-N
MW357.32 g/mol
LogP5.42
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate

[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate (PubChem CID 11783256) has the molecular formula C19H26Cl2O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate
PubChem CID11783256
Molecular FormulaC19H26Cl2O2
Molecular Weight357.32 g/mol
Exact Mass356.13
IUPAC Name[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate
SMILESCc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C19H26Cl2O2/c1-12-5-8-14(9-6-12)19(3,4)15-10-7-13(2)11-16(15)23-18(22)17(20)21/h5-6,8-9,13,15-17H,7,10-11H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyPRHYSRFNGBLZJB-FVQBIDKESA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate (CID 11783256) is [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate is Cc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate?
The InChIKey is PRHYSRFNGBLZJB-FVQBIDKESA-N. The full InChI is InChI=1S/C19H26Cl2O2/c1-12-5-8-14(9-6-12)19(3,4)15-10-7-13(2)11-16(15)23-18(22)17(20)21/h5-6,8-9,13,15-17H,7,10-11H2,1-4H3/t13-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate?
[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate has a molecular weight of 357.32 g/mol, XLogP of 5.42, 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-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate is sourced from PubChem (CID 11783256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).