1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

C83H144O13 — CID 158213653

IUPAC1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C20H32O3.C18H30O3.C16H30O2.C15H26O3.C14H26O2/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-18(3,4)17(19)21-11(2)20-16-14-7-12-6-13(9-14)10-15(16)8-12;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14/h11-18H,5-10H2,1-4H3;11-16H,5-10H2,1-4H3;5-13H2,1-4H3;10-13H,5-9H2,1-4H3;11H,6-10H2,1-5H3
InChIKeyGCJMDDMBBDKDBI-UHFFFAOYSA-N
MW1350.05 g/mol
LogP20.86
Rot. Bonds23

About 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 158213653) has the molecular formula C83H144O13 and a molecular weight of 1350.05 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID158213653
Molecular FormulaC83H144O13
Molecular Weight1350.05 g/mol
Exact Mass1349.06
IUPAC Name1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C20H32O3.C18H30O3.C16H30O2.C15H26O3.C14H26O2/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-18(3,4)17(19)21-11(2)20-16-14-7-12-6-13(9-14)10-15(16)8-12;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14/h11-18H,5-10H2,1-4H3;11-16H,5-10H2,1-4H3;5-13H2,1-4H3;10-13H,5-9H2,1-4H3;11H,6-10H2,1-5H3
InChIKeyGCJMDDMBBDKDBI-UHFFFAOYSA-N
XLogP20.86
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.05
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 162238096
2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159267701
2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 161234079
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159204487
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-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159504215
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
(2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate
CID 161265344

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (CID 158213653) is 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.
What is the InChIKey of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is GCJMDDMBBDKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C18H30O3.C16H30O2.C15H26O3.C14H26O2/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-18(3,4)17(19)21-11(2)20-16-14-7-12-6-13(9-14)10-15(16)8-12;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14/h11-18H,5-10H2,1-4H3;11-16H,5-10H2,1-4H3;5-13H2,1-4H3;10-13H,5-9H2,1-4H3;11H,6-10H2,1-5H3.
What are the key properties of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?
1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 1350.05 g/mol, XLogP of 20.86, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158213653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).