(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

C75H114O12 — CID 161462146

IUPAC(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
SMILESCCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(CC)C4CC5CC(C4)CC3C5)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C26H40O4.C25H38O4.C24H36O4/c1-5-25(3,4)24(28)29-22-14-17-12-20(22)21(13-17)23(27)30-26(6-2)18-8-15-7-16(10-18)11-19(26)9-15;1-5-24(2,3)23(27)28-21-13-16-11-19(21)20(12-16)22(26)29-25(4)17-7-14-6-15(9-17)10-18(25)8-14;1-4-13(2)22(25)27-21-12-16-10-19(21)20(11-16)23(26)28-24(3)17-6-14-5-15(8-17)9-18(24)7-14/h15-22H,5-14H2,1-4H3;14-21H,5-13H2,1-4H3;13-21H,4-12H2,1-3H3
InChIKeyWBYMNVVCDCTDJF-UHFFFAOYSA-N
MW1207.72 g/mol
LogP15.42
Rot. Bonds16

About (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

(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 (PubChem CID 161462146) has the molecular formula C75H114O12 and a molecular weight of 1207.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161462146
Molecular FormulaC75H114O12
Molecular Weight1207.72 g/mol
Exact Mass1206.83
IUPAC Name(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
SMILESCCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(CC)C4CC5CC(C4)CC3C5)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C26H40O4.C25H38O4.C24H36O4/c1-5-25(3,4)24(28)29-22-14-17-12-20(22)21(13-17)23(27)30-26(6-2)18-8-15-7-16(10-18)11-19(26)9-15;1-5-24(2,3)23(27)28-21-13-16-11-19(21)20(12-16)22(26)29-25(4)17-7-14-6-15(9-17)10-18(25)8-14;1-4-13(2)22(25)27-21-12-16-10-19(21)20(11-16)23(26)28-24(3)17-6-14-5-15(8-17)9-18(24)7-14/h15-22H,5-14H2,1-4H3;14-21H,5-13H2,1-4H3;13-21H,4-12H2,1-3H3
InChIKeyWBYMNVVCDCTDJF-UHFFFAOYSA-N
XLogP15.42
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.72
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157406106
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 158752511
bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 2-methylbutanoate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160636333
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
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391
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
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 165074525

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC3(CC)C4CC5CC(C4)CC3C5)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.
What is the InChIKey of (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?
The InChIKey is WBYMNVVCDCTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4.C25H38O4.C24H36O4/c1-5-25(3,4)24(28)29-22-14-17-12-20(22)21(13-17)23(27)30-26(6-2)18-8-15-7-16(10-18)11-19(26)9-15;1-5-24(2,3)23(27)28-21-13-16-11-19(21)20(12-16)22(26)29-25(4)17-7-14-6-15(9-17)10-18(25)8-14;1-4-13(2)22(25)27-21-12-16-10-19(21)20(11-16)23(26)28-24(3)17-6-14-5-15(8-17)9-18(24)7-14/h15-22H,5-14H2,1-4H3;14-21H,5-13H2,1-4H3;13-21H,4-12H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 1207.72 g/mol, XLogP of 15.42, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).