methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate

C29H52O4 — CID 141416838

IUPACmethyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate
SMILESCOC(=O)C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C29H52O4/c1-19(2)24-15-13-21(5)17-26(24)32-29(28(30)31-7,23-11-9-8-10-12-23)33-27-18-22(6)14-16-25(27)20(3)4/h19-27H,8-18H2,1-7H3/t21-,22-,24+,25+,26-,27-/m1/s1
InChIKeyAJRJWLCJAKDCDF-NSIOENISSA-N
MW464.73 g/mol
LogP7.39
Rot. Bonds8

About methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate

methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate (PubChem CID 141416838) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate
PubChem CID141416838
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Namemethyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate
SMILESCOC(=O)C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C29H52O4/c1-19(2)24-15-13-21(5)17-26(24)32-29(28(30)31-7,23-11-9-8-10-12-23)33-27-18-22(6)14-16-25(27)20(3)4/h19-27H,8-18H2,1-7H3/t21-,22-,24+,25+,26-,27-/m1/s1
InChIKeyAJRJWLCJAKDCDF-NSIOENISSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 54670369
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate
CID 15506543
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate?
The IUPAC name of methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate (CID 141416838) is methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate.
What is the SMILES notation for methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate?
The canonical SMILES for methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate is COC(=O)C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate?
The InChIKey is AJRJWLCJAKDCDF-NSIOENISSA-N. The full InChI is InChI=1S/C29H52O4/c1-19(2)24-15-13-21(5)17-26(24)32-29(28(30)31-7,23-11-9-8-10-12-23)33-27-18-22(6)14-16-25(27)20(3)4/h19-27H,8-18H2,1-7H3/t21-,22-,24+,25+,26-,27-/m1/s1.
What are the key properties of methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate?
methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate has a molecular weight of 464.73 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-2,2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]acetate is sourced from PubChem (CID 141416838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).