C171H242O30 — CID 159314309
(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate;4-O-methyl 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 159314309) has the molecular formula C171H242O30 and a molecular weight of 2777.79 g/mol. Its IUPAC name is (2-butan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate;4-O-methyl 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
| Compound Name | (2-butan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate;4-O-methyl 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate |
|---|---|
| PubChem CID | 159314309 |
| Molecular Formula | C171H242O30 |
| Molecular Weight | 2777.79 g/mol |
| Exact Mass | 2775.74 |
| IUPAC Name | (2-butan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate;1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate;4-O-methyl 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate |
| SMILES | C.C/C=C/C(=O)OC1(C)CC2CCC1C2.C=C(C)C(=O)OC1(C(C)C)CC2CCC1C2.C=C(C)C(=O)OC1(C(C)CC)CC2CCC1C2.C=C(C)C(=O)OC1(C)CC2CC1C1CCCC21.C=C(C)C(=O)OC1(C)CC2CCC1C2.C=C(C)C(=O)OC1(CC)CC2CCC1C2.C=C(C)C(=O)OC1(c2cccc3ccccc23)CC2CCC1C2.C=C(C)C(=O)OC1(c2ccccc2)CC2CCC1C2.C=C(CC(=O)OC)C(=O)OC1(C)CC2CCC1C2.C=CC(=O)OC1(C)CC2CCC1C2.COC(=O)/C=C/C(=O)OC1(C)CC2CCC1C2.COC(=O)/C=C\C(=O)OC1(C)CC2CCC1C2 |
| InChI | InChI=1S/C21H22O2.C17H20O2.C15H22O2.C15H24O2.C14H20O4.C14H22O2.2C13H18O4.C13H20O2.2C12H18O2.C11H16O2.CH4/c1-14(2)20(22)23-21(13-15-10-11-17(21)12-15)19-9-5-7-16-6-3-4-8-18(16)19;1-12(2)16(18)19-17(14-6-4-3-5-7-14)11-13-8-9-15(17)10-13;1-9(2)14(16)17-15(3)8-10-7-13(15)12-6-4-5-11(10)12;1-5-11(4)15(17-14(16)10(2)3)9-12-6-7-13(15)8-12;1-9(6-12(15)17-3)13(16)18-14(2)8-10-4-5-11(14)7-10;1-9(2)13(15)16-14(10(3)4)8-11-5-6-12(14)7-11;2*1-13(8-9-3-4-10(13)7-9)17-12(15)6-5-11(14)16-2;1-4-13(15-12(14)9(2)3)8-10-5-6-11(13)7-10;1-8(2)11(13)14-12(3)7-9-4-5-10(12)6-9;1-3-4-11(13)14-12(2)8-9-5-6-10(12)7-9;1-3-10(12)13-11(2)7-8-4-5-9(11)6-8;/h3-9,15,17H,1,10-13H2,2H3;3-7,13,15H,1,8-11H2,2H3;10-13H,1,4-8H2,2-3H3;11-13H,2,5-9H2,1,3-4H3;10-11H,1,4-8H2,2-3H3;10-12H,1,5-8H2,2-4H3;2*5-6,9-10H,3-4,7-8H2,1-2H3;10-11H,2,4-8H2,1,3H3;9-10H,1,4-7H2,2-3H3;3-4,9-10H,5-8H2,1-2H3;3,8-9H,1,4-7H2,2H3;1H4/b;;;;;;6-5+;6-5-;;;4-3+;; |
| InChIKey | LCYCURNLUMHCQC-UZBRNDSDSA-N |
| XLogP | 36.42 |
| TPSA | 394.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 201 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2777.79 |
| LogP ≤ 5 | 36.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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