12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

C120H204O23 — CID 167609214

About 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (PubChem CID 167609214) has the molecular formula C120H204O23 and a molecular weight of 2014.93 g/mol. Its IUPAC name is 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.

Molecular Properties

• Compound Name: 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
• PubChem CID: 167609214
• Molecular Formula: C120H204O23
• Molecular Weight: 2014.93 g/mol
• Exact Mass: 2013.48
• IUPAC Name: 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
• SMILES: CCCCCC(C)(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(C)(O)C#CC1OC1CCCCCCCC(=O)O.CCCCCC(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC1OC1CCCCCCCC(=O)O.CCCCCC1OC1C#CC(C)(O)CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCC(C)(C)C(C)=O
• InChI: InChI=1S/2C21H36O4.C21H36O3.C20H34O4.C19H32O4.C18H30O4/c1-5-6-10-15-21(4,24)16-13-18-17(25-18)12-9-7-8-11-14-20(2,3)19(22)23;1-5-6-9-12-17-18(25-17)13-16-21(4,24)15-11-8-7-10-14-20(2,3)19(22)23;1-5-6-11-15-19-20(24-19)18(23)14-12-9-7-8-10-13-16-21(3,4)17(2)22;1-4-5-8-11-16(21)13-14-18-17(24-18)12-9-6-7-10-15-20(2,3)19(22)23;1-3-4-10-14-19(2,22)15-13-17-16(23-17)11-8-6-5-7-9-12-18(20)21;1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h2*17-18,24H,5-12,14-15H2,1-4H3,(H,22,23);18-20,23H,5-11,13,15-16H2,1-4H3;16-18,21H,4-12,15H2,1-3H3,(H,22,23);16-17,22H,3-12,14H2,1-2H3,(H,20,21);15-17,19H,2-12H2,1H3,(H,20,21)
• InChIKey: KUMGHJBFLGITSI-UHFFFAOYSA-N
• XLogP: 25.30
• TPSA: 400.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 72
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.93
LogP ≤ 5	25.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?

The IUPAC name of 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (CID 167609214) is 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.

What is the SMILES notation for 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?

The canonical SMILES for 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is CCCCCC(C)(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(C)(O)C#CC1OC1CCCCCCCC(=O)O.CCCCCC(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC1OC1CCCCCCCC(=O)O.CCCCCC1OC1C#CC(C)(O)CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCC(C)(C)C(C)=O.

What is the InChIKey of 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?

The InChIKey is KUMGHJBFLGITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H36O4.C21H36O3.C20H34O4.C19H32O4.C18H30O4/c1-5-6-10-15-21(4,24)16-13-18-17(25-18)12-9-7-8-11-14-20(2,3)19(22)23;1-5-6-9-12-17-18(25-17)13-16-21(4,24)15-11-8-7-10-14-20(2,3)19(22)23;1-5-6-11-15-19-20(24-19)18(23)14-12-9-7-8-10-13-16-21(3,4)17(2)22;1-4-5-8-11-16(21)13-14-18-17(24-18)12-9-6-7-10-15-20(2,3)19(22)23;1-3-4-10-14-19(2,22)15-13-17-16(23-17)11-8-6-5-7-9-12-18(20)21;1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h2*17-18,24H,5-12,14-15H2,1-4H3,(H,22,23);18-20,23H,5-11,13,15-16H2,1-4H3;16-18,21H,4-12,15H2,1-3H3,(H,22,23);16-17,22H,3-12,14H2,1-2H3,(H,20,21);15-17,19H,2-12H2,1H3,(H,20,21).

What are the key properties of 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?

12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid has a molecular weight of 2014.93 g/mol, XLogP of 25.30, 72 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-3,3-dimethyl-12-(3-pentyloxiran-2-yl)dodec-10-yn-2-one;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]octanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]octanoic acid;9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is sourced from PubChem (CID 167609214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).