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

C94H186O12 — CID 161234079

IUPAC2-(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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2
InChIInChI=1S/C20H32O3.C20H34O2.C15H26O3.C15H28O2.C14H26O2.10CH4/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;1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;;;;;;;;;;/h11-18H,5-10H2,1-4H3;14-16H,6-13H2,1-5H3;10-13H,5-9H2,1-4H3;12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;10*1H4
InChIKeyUZDFEPCPNCGIOX-UHFFFAOYSA-N
MW1508.51 g/mol
LogP27.89
Rot. Bonds23

About 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

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 (PubChem CID 161234079) has the molecular formula C94H186O12 and a molecular weight of 1508.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161234079
Molecular FormulaC94H186O12
Molecular Weight1508.51 g/mol
Exact Mass1507.39
IUPAC Name2-(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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2
InChIInChI=1S/C20H32O3.C20H34O2.C15H26O3.C15H28O2.C14H26O2.10CH4/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;1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;;;;;;;;;;/h11-18H,5-10H2,1-4H3;14-16H,6-13H2,1-5H3;10-13H,5-9H2,1-4H3;12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;10*1H4
InChIKeyUZDFEPCPNCGIOX-UHFFFAOYSA-N
XLogP27.89
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.51
LogP ≤ 527.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 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 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

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 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
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
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-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[3-(1-adamantyl)pentan-3-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;[1-[2-(1-adamantyl)propan-2-yloxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yloxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] 2,2-dimethylbutanoate
CID 158563721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.
What is the InChIKey of 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?
The InChIKey is UZDFEPCPNCGIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C20H34O2.C15H26O3.C15H28O2.C14H26O2.10CH4/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;1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;;;;;;;;;;/h11-18H,5-10H2,1-4H3;14-16H,6-13H2,1-5H3;10-13H,5-9H2,1-4H3;12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;10*1H4.
What are the key properties of 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?
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 has a molecular weight of 1508.51 g/mol, XLogP of 27.89, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161234079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).