[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate

C121H192F3NO16 — CID 157422662

IUPAC[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C#N)C(=O)OC(C)c1ccccc1.CCC(C)(C(=O)OC(C)c1ccccc1)C(F)(F)F.CCC(C)(C(=O)OC)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(C)c1ccccc1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2.2C18H26O2.C15H20O4.C14H17F3O2.C14H17NO2.C13H18O2.10CH4/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-5-15(3,13(16)18-4)14(17)19-11(2)12-9-7-6-8-10-12;1-4-13(3,14(15,16)17)12(18)19-10(2)11-8-6-5-7-9-11;1-4-14(3,10-15)13(16)17-11(2)12-8-6-5-7-9-12;1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12;;;;;;;;;;/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;6-11H,5H2,1-4H3;5-10H,4H2,1-3H3;5-9,11H,4H2,1-3H3;5-11H,4H2,1-3H3;10*1H4
InChIKeyBPPADCYMSQNMEZ-UHFFFAOYSA-N
MW1973.85 g/mol
LogP35.16
Rot. Bonds32

About [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate

[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 157422662) has the molecular formula C121H192F3NO16 and a molecular weight of 1973.85 g/mol. Its IUPAC name is [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID157422662
Molecular FormulaC121H192F3NO16
Molecular Weight1973.85 g/mol
Exact Mass1972.42
IUPAC Name[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C#N)C(=O)OC(C)c1ccccc1.CCC(C)(C(=O)OC(C)c1ccccc1)C(F)(F)F.CCC(C)(C(=O)OC)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(C)c1ccccc1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2.2C18H26O2.C15H20O4.C14H17F3O2.C14H17NO2.C13H18O2.10CH4/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-5-15(3,13(16)18-4)14(17)19-11(2)12-9-7-6-8-10-12;1-4-13(3,14(15,16)17)12(18)19-10(2)11-8-6-5-7-9-11;1-4-14(3,10-15)13(16)17-11(2)12-8-6-5-7-9-12;1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12;;;;;;;;;;/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;6-11H,5H2,1-4H3;5-10H,4H2,1-3H3;5-9,11H,4H2,1-3H3;5-11H,4H2,1-3H3;10*1H4
InChIKeyBPPADCYMSQNMEZ-UHFFFAOYSA-N
XLogP35.16
TPSA234.19 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001973.85
LogP ≤ 535.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 158018493
[cyclopentyl(phenyl)methyl] 2-methylbutanoate;1-(2,4-dimethylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-(4-methylphenyl)propyl 2,2-dimethylbutanoate;1-(4-methylphenyl)propyl 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2-methylbutanoate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;bis(1-phenylethyl 2-methylbutanoate);1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate;1-phenylpropyl 2-methylbutanoate
CID 162175457
[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate
CID 161278693
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2,3-dihydro-1H-inden-1-yl 2-methylbutanoate;methane;1-[4-(4-methylphenyl)phenyl]ethyl 2,2-dimethylbutanoate;1-[4-(4-methylphenyl)phenyl]ethyl 2-methylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2-methylbutanoate
CID 159676238
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2-methylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate
CID 158257717
1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
CID 58363856
cycloheptyloxymethyl 2,2-dimethylbutanoate;cycloheptyloxymethyl 2-methylbutanoate;cycloheptyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 157260103
(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
CID 155323524
2-cyclohexylpropan-2-yl 1,2-dimethyl-2,3-dihydro-1H-indene-5-carboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;methane;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate;1-(4-methylphenyl)ethyl 2-methylbutanoate;1-(4-methylphenyl)propyl 2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 159899299

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate (CID 157422662) is [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C#N)C(=O)OC(C)c1ccccc1.CCC(C)(C(=O)OC(C)c1ccccc1)C(F)(F)F.CCC(C)(C(=O)OC)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(C)c1ccccc1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is BPPADCYMSQNMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2.2C18H26O2.C15H20O4.C14H17F3O2.C14H17NO2.C13H18O2.10CH4/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-5-15(3,13(16)18-4)14(17)19-11(2)12-9-7-6-8-10-12;1-4-13(3,14(15,16)17)12(18)19-10(2)11-8-6-5-7-9-11;1-4-14(3,10-15)13(16)17-11(2)12-8-6-5-7-9-12;1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12;;;;;;;;;;/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;6-11H,5H2,1-4H3;5-10H,4H2,1-3H3;5-9,11H,4H2,1-3H3;5-11H,4H2,1-3H3;10*1H4.
What are the key properties of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate?
[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1973.85 g/mol, XLogP of 35.16, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 157422662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).