Question 1

What is the IUPAC name of [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?

Accepted Answer

The IUPAC name of [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) is [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.

Question 2

What is the SMILES notation for [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?

Accepted Answer

The canonical SMILES for [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 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.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(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(C)c1ccc(OC)cc1.CCC(C)(C)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)c1ccc(OC)cc1.CCC(C)C(=O)OC(C)c1ccccc1.CCC(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCCC(OC(=O)C(C)(C)CC)c1ccccc1.CCCC(OC(=O)C(C)CC)c1ccccc1.

Question 3

What is the InChIKey of [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?

Accepted Answer

The InChIKey is FFTRSBBYANODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2.2C18H26O2.C17H24O2.C16H24O2.C15H20O4.C15H22O3.C15H22O2.C14H17NO2.C14H20O3.C14H20O2.C13H18O2.24CH4/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;1-3-13(2)17(18)19-16(15-11-7-8-12-15)14-9-5-4-6-10-14;1-5-10-14(13-11-8-7-9-12-13)18-15(17)16(3,4)6-2;1-5-15(3,13(16)18-4)14(17)19-11(2)12-9-7-6-8-10-12;1-6-15(3,4)14(16)18-11(2)12-7-9-13(17-5)10-8-12;1-4-9-14(13-10-7-6-8-11-13)17-15(16)12(3)5-2;1-4-14(3,10-15)13(16)17-11(2)12-8-6-5-7-9-12;1-5-10(2)14(15)17-11(3)12-6-8-13(16-4)9-7-12;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;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;4-6,9-10,13,15-16H,3,7-8,11-12H2,1-2H3;7-9,11-12,14H,5-6,10H2,1-4H3;6-11H,5H2,1-4H3;7-11H,6H2,1-5H3;6-8,10-12,14H,4-5,9H2,1-3H3;5-9,11H,4H2,1-3H3;6-11H,5H2,1-4H3;6-11H,5H2,1-4H3;5-11H,4H2,1-3H3;24*1H4.

Question 4

What are the key properties of [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?

Accepted Answer

[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 has a molecular weight of 3374.21 g/mol, XLogP of 63.74, 59 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [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 is sourced from PubChem (CID 158018493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[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
PubChem CID	158018493
Molecular Formula	C212H363NO28
Molecular Weight	3374.21 g/mol
Exact Mass	3371.70
IUPAC Name	[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
SMILES	C.C.C.C.C.C.C.C.C.C.C.C.C.C.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(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(C)c1ccc(OC)cc1.CCC(C)(C)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)c1ccc(OC)cc1.CCC(C)C(=O)OC(C)c1ccccc1.CCC(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCCC(OC(=O)C(C)(C)CC)c1ccccc1.CCCC(OC(=O)C(C)CC)c1ccccc1
InChI	InChI=1S/C19H28O2.2C18H26O2.C17H24O2.C16H24O2.C15H20O4.C15H22O3.C15H22O2.C14H17NO2.C14H20O3.C14H20O2.C13H18O2.24CH4/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;1-3-13(2)17(18)19-16(15-11-7-8-12-15)14-9-5-4-6-10-14;1-5-10-14(13-11-8-7-9-12-13)18-15(17)16(3,4)6-2;1-5-15(3,13(16)18-4)14(17)19-11(2)12-9-7-6-8-10-12;1-6-15(3,4)14(16)18-11(2)12-7-9-13(17-5)10-8-12;1-4-9-14(13-10-7-6-8-11-13)17-15(16)12(3)5-2;1-4-14(3,10-15)13(16)17-11(2)12-8-6-5-7-9-12;1-5-10(2)14(15)17-11(3)12-6-8-13(16-4)9-7-12;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;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;4-6,9-10,13,15-16H,3,7-8,11-12H2,1-2H3;7-9,11-12,14H,5-6,10H2,1-4H3;6-11H,5H2,1-4H3;7-11H,6H2,1-5H3;6-8,10-12,14H,4-5,9H2,1-3H3;5-9,11H,4H2,1-3H3;6-11H,5H2,1-4H3;6-11H,5H2,1-4H3;5-11H,4H2,1-3H3;24*1H4
InChIKey	FFTRSBBYANODQN-UHFFFAOYSA-N
XLogP	63.74
TPSA	384.15 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	59
Heavy Atoms	241
Complexity	—

Rule	Value
MW ≤ 500	3374.21
LogP ≤ 5	63.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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