[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate

C18H23ClO3 — CID 101408696

IUPAC[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
SMILESC[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(=O)Cl)C1
InChIInChI=1S/C18H23ClO3/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyFLXPDPCZOUBGSC-VHDGCEQUSA-N
MW322.83 g/mol
LogP4.08
Rot. Bonds4

About [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate

[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate (PubChem CID 101408696) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
PubChem CID101408696
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
SMILESC[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(=O)Cl)C1
InChIInChI=1S/C18H23ClO3/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyFLXPDPCZOUBGSC-VHDGCEQUSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(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
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 4,4,4-trichloro-3-hydroxy-2-methylidenebutanoate
CID 10478008
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(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-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate (CID 101408696) is [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate is C[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(=O)Cl)C1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate?
The InChIKey is FLXPDPCZOUBGSC-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate?
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate has a molecular weight of 322.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate is sourced from PubChem (CID 101408696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).