1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane

C108H180BF3O21P+ — CID 158491918

About 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane

1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane (PubChem CID 158491918) has the molecular formula C108H180BF3O21P+ and a molecular weight of 1913.39 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane.

Molecular Properties

• Compound Name: 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane
• PubChem CID: 158491918
• Molecular Formula: C108H180BF3O21P+
• Molecular Weight: 1913.39 g/mol
• Exact Mass: 1912.28
• IUPAC Name: 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane
• SMILES: C=CC1(C)CC=C(C)CC1.C=CCOC1CC2(C)CCC(C2)C1C.CC(=O)OC(C)C.CC(=O)OC1=C(C)C2CCC(C)(C1)C2.CC(=O)OC1=CC2(C)CCC(C2)C1C.CC(=O)OC1CC2(C)CCC(C2)C1C.CC(=O)OO.CC12CCC(C1)C1(C)OC1C2.CC1=CCC2(C)CCC1C2.CC1C(=O)CC2(C)CCC1C2.COC(=O)OC1CC2(C)CCC(C2)C1C.FB(F)F.O=[P+]([O-])OO.[H+].[H][H]
• InChI: InChI=1S/C13H22O.C12H20O3.C12H20O2.2C12H18O2.2C10H16O.2C10H16.C5H10O2.C2H4O3.BF3.HO4P.H2/c1-4-7-14-12-9-13(3)6-5-11(8-13)10(12)2;1-8-9-4-5-12(2,6-9)7-10(8)15-11(13)14-3;3*1-8-10-4-5-12(3,6-10)7-11(8)14-9(2)13;1-9-4-3-7(5-9)10(2)8(6-9)11-10;1-7-8-3-4-10(2,5-8)6-9(7)11;1-8-3-5-10(2)6-4-9(8)7-10;1-4-10(3)7-5-9(2)6-8-10;1-4(2)7-5(3)6;1-2(3)5-4;2-1(3)4;1-4-5(2)3;/h4,10-12H,1,5-9H2,2-3H3;8-10H,4-7H2,1-3H3;8,10-11H,4-7H2,1-3H3;10H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3;3,9H,4-7H2,1-2H3;4-5H,1,6-8H2,2-3H3;4H,1-3H3;4H,1H3;;1H;1H/p+1
• InChIKey: HIULUZIZXWKSMN-UHFFFAOYSA-O
• XLogP: 28.00
• TPSA: 295.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.39
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane?

The IUPAC name of 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane (CID 158491918) is 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane.

What is the SMILES notation for 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane?

The canonical SMILES for 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane is C=CC1(C)CC=C(C)CC1.C=CCOC1CC2(C)CCC(C2)C1C.CC(=O)OC(C)C.CC(=O)OC1=C(C)C2CCC(C)(C1)C2.CC(=O)OC1=CC2(C)CCC(C2)C1C.CC(=O)OC1CC2(C)CCC(C2)C1C.CC(=O)OO.CC12CCC(C1)C1(C)OC1C2.CC1=CCC2(C)CCC1C2.CC1C(=O)CC2(C)CCC1C2.COC(=O)OC1CC2(C)CCC(C2)C1C.FB(F)F.O=[P+]([O-])OO.[H+].[H][H].

What is the InChIKey of 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane?

The InChIKey is HIULUZIZXWKSMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22O.C12H20O3.C12H20O2.2C12H18O2.2C10H16O.2C10H16.C5H10O2.C2H4O3.BF3.HO4P.H2/c1-4-7-14-12-9-13(3)6-5-11(8-13)10(12)2;1-8-9-4-5-12(2,6-9)7-10(8)15-11(13)14-3;3*1-8-10-4-5-12(3,6-10)7-11(8)14-9(2)13;1-9-4-3-7(5-9)10(2)8(6-9)11-10;1-7-8-3-4-10(2,5-8)6-9(7)11;1-8-3-5-10(2)6-4-9(8)7-10;1-4-10(3)7-5-9(2)6-8-10;1-4(2)7-5(3)6;1-2(3)5-4;2-1(3)4;1-4-5(2)3;/h4,10-12H,1,5-9H2,2-3H3;8-10H,4-7H2,1-3H3;8,10-11H,4-7H2,1-3H3;10H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3;3,9H,4-7H2,1-2H3;4-5H,1,6-8H2,2-3H3;4H,1-3H3;4H,1H3;;1H;1H/p+1.

What are the key properties of 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane?

1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane has a molecular weight of 1913.39 g/mol, XLogP of 28.00, 10 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylbicyclo[3.2.1]octan-3-one;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) acetate;(1,4-dimethyl-3-bicyclo[3.2.1]octanyl) methyl carbonate;2,5-dimethylbicyclo[3.2.1]oct-2-ene;(1,4-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;(2,5-dimethyl-3-bicyclo[3.2.1]oct-2-enyl) acetate;2,6-dimethyl-3-oxatricyclo[4.2.1.02,4]nonane;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane;ethaneperoxoic acid;4-ethenyl-1,4-dimethylcyclohexene;hydron;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;propan-2-yl acetate;trifluoroborane is sourced from PubChem (CID 158491918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).