methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

C88H164O13 — CID 159907439

IUPACmethane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OC3(C)C4CC5CC(C4)CC3C5)C21.CCC(C)(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C30H44O4.2C17H30O3.C16H28O3.8CH4/c1-5-29(2,3)28(32)33-24-14-18-13-23(24)26-21-11-17(25(18)26)12-22(21)27(31)34-30(4)19-7-15-6-16(9-19)10-20(30)8-15;1-7-15(2,3)14(18)20-11-19-13-16(4,5)12-8-9-17(13,6)10-12;1-7-11(2)14(18)19-12(3)20-15-16(4,5)13-8-9-17(15,6)10-13;1-6-11(2)13(17)18-10-19-14-15(3,4)12-7-8-16(14,5)9-12;;;;;;;;/h15-26H,5-14H2,1-4H3;12-13H,7-11H2,1-6H3;11-13,15H,7-10H2,1-6H3;11-12,14H,6-10H2,1-5H3;8*1H4
InChIKeyNWTGVBWXBNMDLY-UHFFFAOYSA-N
MW1430.27 g/mol
LogP23.18
Rot. Bonds20

About methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (PubChem CID 159907439) has the molecular formula C88H164O13 and a molecular weight of 1430.27 g/mol. Its IUPAC name is methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.

Molecular Properties

Compound Namemethane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
PubChem CID159907439
Molecular FormulaC88H164O13
Molecular Weight1430.27 g/mol
Exact Mass1429.22
IUPAC Namemethane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OC3(C)C4CC5CC(C4)CC3C5)C21.CCC(C)(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C30H44O4.2C17H30O3.C16H28O3.8CH4/c1-5-29(2,3)28(32)33-24-14-18-13-23(24)26-21-11-17(25(18)26)12-22(21)27(31)34-30(4)19-7-15-6-16(9-19)10-20(30)8-15;1-7-15(2,3)14(18)20-11-19-13-16(4,5)12-8-9-17(13,6)10-12;1-7-11(2)14(18)19-12(3)20-15-16(4,5)13-8-9-17(15,6)10-13;1-6-11(2)13(17)18-10-19-14-15(3,4)12-7-8-16(14,5)9-12;;;;;;;;/h15-26H,5-14H2,1-4H3;12-13H,7-11H2,1-6H3;11-13,15H,7-10H2,1-6H3;11-12,14H,6-10H2,1-5H3;8*1H4
InChIKeyNWTGVBWXBNMDLY-UHFFFAOYSA-N
XLogP23.18
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.27
LogP ≤ 523.18
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 methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate with MolForge

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Related Compounds

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 157104284
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 122499955
(2-ethyl-2-adamantyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161462146
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 159946317
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 161083585
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanyloxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane
CID 160529540
ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 158185393
1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate
CID 162163579
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913

Frequently Asked Questions

What is the IUPAC name of methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The IUPAC name of methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (CID 159907439) is methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.
What is the SMILES notation for methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The canonical SMILES for methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OC3(C)C4CC5CC(C4)CC3C5)C21.CCC(C)(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The InChIKey is NWTGVBWXBNMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4.2C17H30O3.C16H28O3.8CH4/c1-5-29(2,3)28(32)33-24-14-18-13-23(24)26-21-11-17(25(18)26)12-22(21)27(31)34-30(4)19-7-15-6-16(9-19)10-20(30)8-15;1-7-15(2,3)14(18)20-11-19-13-16(4,5)12-8-9-17(13,6)10-12;1-7-11(2)14(18)19-12(3)20-15-16(4,5)13-8-9-17(15,6)10-13;1-6-11(2)13(17)18-10-19-14-15(3,4)12-7-8-16(14,5)9-12;;;;;;;;/h15-26H,5-14H2,1-4H3;12-13H,7-11H2,1-6H3;11-13,15H,7-10H2,1-6H3;11-12,14H,6-10H2,1-5H3;8*1H4.
What are the key properties of methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate has a molecular weight of 1430.27 g/mol, XLogP of 23.18, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate is sourced from PubChem (CID 159907439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).