(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

C225H386O26 — CID 158665198

IUPAC(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)CCCC2CCCCC21.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C19H30O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2.4C17H30O2.C16H28O2.C15H26O2.C14H24O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-5-18(2,3)17(20)21-19(4)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-6-18(4,5)17(20)21-19(14(2)3)12-11-15-9-7-8-10-16(15)13-19;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;1-5-16(2,3)15(18)19-17(4)12-8-10-13-9-6-7-11-14(13)17;1-5-16(2,3)15(18)19-17(4)11-10-13-8-6-7-9-14(13)12-17;1-6-15(4,5)14(17)18-16(11(2)3)10-12-7-8-13(16)9-12;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10/h14-17H,5-13H2,1-4H3;11-16H,5-10H2,1-4H3;12-16H,6-11H2,1-5H3;14-16H,6-13H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;2*12H,8-11H2,1-7H3;2*13-14H,5-12H2,1-4H3;11-13H,6-10H2,1-5H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyIDGMKMVAWXOQKZ-UHFFFAOYSA-N
MW3507.54 g/mol
LogP58.93
Rot. Bonds47

About (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (PubChem CID 158665198) has the molecular formula C225H386O26 and a molecular weight of 3507.54 g/mol. Its IUPAC name is (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
PubChem CID158665198
Molecular FormulaC225H386O26
Molecular Weight3507.54 g/mol
Exact Mass3504.89
IUPAC Name(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)CCCC2CCCCC21.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C19H30O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2.4C17H30O2.C16H28O2.C15H26O2.C14H24O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-5-18(2,3)17(20)21-19(4)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-6-18(4,5)17(20)21-19(14(2)3)12-11-15-9-7-8-10-16(15)13-19;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;1-5-16(2,3)15(18)19-17(4)12-8-10-13-9-6-7-11-14(13)17;1-5-16(2,3)15(18)19-17(4)11-10-13-8-6-7-9-14(13)12-17;1-6-15(4,5)14(17)18-16(11(2)3)10-12-7-8-13(16)9-12;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10/h14-17H,5-13H2,1-4H3;11-16H,5-10H2,1-4H3;12-16H,6-11H2,1-5H3;14-16H,6-13H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;2*12H,8-11H2,1-7H3;2*13-14H,5-12H2,1-4H3;11-13H,6-10H2,1-5H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyIDGMKMVAWXOQKZ-UHFFFAOYSA-N
XLogP58.93
TPSA341.90 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms251
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003507.54
LogP ≤ 558.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (CID 158665198) is (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)CCCC2CCCCC21.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The InChIKey is IDGMKMVAWXOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.C19H30O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2.4C17H30O2.C16H28O2.C15H26O2.C14H24O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-5-18(2,3)17(20)21-19(4)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-6-18(4,5)17(20)21-19(14(2)3)12-11-15-9-7-8-10-16(15)13-19;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;1-5-16(2,3)15(18)19-17(4)12-8-10-13-9-6-7-11-14(13)17;1-5-16(2,3)15(18)19-17(4)11-10-13-8-6-7-9-14(13)12-17;1-6-15(4,5)14(17)18-16(11(2)3)10-12-7-8-13(16)9-12;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10/h14-17H,5-13H2,1-4H3;11-16H,5-10H2,1-4H3;12-16H,6-11H2,1-5H3;14-16H,6-13H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;2*12H,8-11H2,1-7H3;2*13-14H,5-12H2,1-4H3;11-13H,6-10H2,1-5H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate has a molecular weight of 3507.54 g/mol, XLogP of 58.93, 47 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(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;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158665198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).