1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate

C133H270O15 — CID 160975242

IUPAC1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1
InChIInChI=1S/C21H36O2.C20H36O2.C18H30O3.C17H32O2.2C15H28O2.C13H24O2.14CH4/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2;1-5-19(2,3)18(21)22-20(4,16-12-8-6-9-13-16)17-14-10-7-11-15-17;1-5-17(3,4)16(19)20-12(2)21-18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-5-14(2,3)13(16)17-15(4)11-9-7-6-8-10-12-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;;;;;;;;;;;;;/h14-16H,8-13H2,1-7H3;16-17H,5-15H2,1-4H3;12-15H,5-11H2,1-4H3;5-14H2,1-4H3;12H,6-11H2,1-5H3;5-12H2,1-4H3;5-10H2,1-4H3;14*1H4
InChIKeySYTWMSACAJRTPZ-UHFFFAOYSA-N
MW2109.61 g/mol
LogP42.42
Rot. Bonds26

About 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate

1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate (PubChem CID 160975242) has the molecular formula C133H270O15 and a molecular weight of 2109.61 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
PubChem CID160975242
Molecular FormulaC133H270O15
Molecular Weight2109.61 g/mol
Exact Mass2108.04
IUPAC Name1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1
InChIInChI=1S/C21H36O2.C20H36O2.C18H30O3.C17H32O2.2C15H28O2.C13H24O2.14CH4/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2;1-5-19(2,3)18(21)22-20(4,16-12-8-6-9-13-16)17-14-10-7-11-15-17;1-5-17(3,4)16(19)20-12(2)21-18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-5-14(2,3)13(16)17-15(4)11-9-7-6-8-10-12-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;;;;;;;;;;;;;/h14-16H,8-13H2,1-7H3;16-17H,5-15H2,1-4H3;12-15H,5-11H2,1-4H3;5-14H2,1-4H3;12H,6-11H2,1-5H3;5-12H2,1-4H3;5-10H2,1-4H3;14*1H4
InChIKeySYTWMSACAJRTPZ-UHFFFAOYSA-N
XLogP42.42
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.61
LogP ≤ 542.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
CID 162139534
2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;ethane;methane;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 158095029
tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
CID 158164406
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-cyclohexylbutan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161140854
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
1-adamantyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 161085549
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 162159317
1-(1-adamantyloxy)ethyl 2-methylprop-2-enoate;1-(1-adamantyloxy)ethyl prop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;1,1-dicyclohexylethyl 2-methylprop-2-enoate;1,1-dicyclohexylethyl prop-2-enoate;(1-methylcycloheptyl) 2-methylprop-2-enoate;(1-methylcycloheptyl) prop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 157412308

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate (CID 160975242) is 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1.
What is the InChIKey of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?
The InChIKey is SYTWMSACAJRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2.C20H36O2.C18H30O3.C17H32O2.2C15H28O2.C13H24O2.14CH4/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2;1-5-19(2,3)18(21)22-20(4,16-12-8-6-9-13-16)17-14-10-7-11-15-17;1-5-17(3,4)16(19)20-12(2)21-18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-5-14(2,3)13(16)17-15(4)11-9-7-6-8-10-12-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;;;;;;;;;;;;;/h14-16H,8-13H2,1-7H3;16-17H,5-15H2,1-4H3;12-15H,5-11H2,1-4H3;5-14H2,1-4H3;12H,6-11H2,1-5H3;5-12H2,1-4H3;5-10H2,1-4H3;14*1H4.
What are the key properties of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate has a molecular weight of 2109.61 g/mol, XLogP of 42.42, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160975242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).