(Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid

C179H320O38 — CID 167541019

About (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid

(Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid (PubChem CID 167541019) has the molecular formula C179H320O38 and a molecular weight of 3080.49 g/mol. Its IUPAC name is (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid.

Molecular Properties

• Compound Name: (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid
• PubChem CID: 167541019
• Molecular Formula: C179H320O38
• Molecular Weight: 3080.49 g/mol
• Exact Mass: 3078.31
• IUPAC Name: (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid
• SMILES: CCCCC/C=C\CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(C)(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(C)(O)C(O)C(O)CCCCCCCC(=O)O.CCCCCC#CC(C)(O)C1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(O)C(O)C(O)CCCCCCCC(=O)O.CCCCCC#CC(O)C1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C(O)C/C=C\CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C/C=C\CCCCCCC(C)(C)C(=O)O
• InChI: InChI=1S/C21H38O5.C21H36O4.C20H36O5.C20H34O4.C20H38O4.2C20H36O3.C19H34O5.C18H32O5/c1-5-6-7-9-13-16-21(4,26)18(23)17(22)14-11-8-10-12-15-20(2,3)19(24)25;1-5-6-7-9-13-16-21(4,24)18-17(25-18)14-11-8-10-12-15-20(2,3)19(22)23;1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25;1-4-5-6-7-10-13-16(21)18-17(24-18)14-11-8-9-12-15-20(2,3)19(22)23;1-4-5-11-14-17(21)18(22)15-12-9-7-6-8-10-13-16-20(2,3)19(23)24;1-4-5-11-14-17-18(23-17)15-12-9-7-6-8-10-13-16-20(2,3)19(21)22;1-4-5-6-7-8-11-14-17-18(23-17)15-12-9-10-13-16-20(2,3)19(21)22;1-3-4-5-9-12-15-19(2,24)18(23)16(20)13-10-7-6-8-11-14-17(21)22;1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h17-18,22-23,26H,5-12,14-15H2,1-4H3,(H,24,25);17-18,24H,5-12,14-15H2,1-4H3,(H,22,23);16-18,21-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25);16-18,21H,4-9,11-12,14-15H2,1-3H3,(H,22,23);9,12,17-18,21-22H,4-8,10-11,13-16H2,1-3H3,(H,23,24);9,12,17-18H,4-8,10-11,13-16H2,1-3H3,(H,21,22);8,11,17-18H,4-7,9-10,12-16H2,1-3H3,(H,21,22);16,18,20,23-24H,3-11,13-14H2,1-2H3,(H,21,22);15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b;;;;2*12-9-;11-8-
• InChIKey: BEQGNJBGKLKGTF-ZPCVWWPYSA-N
• XLogP: 36.76
• TPSA: 709.50 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 119
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3080.49
LogP ≤ 5	36.76
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid?

The IUPAC name of (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid (CID 167541019) is (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid.

What is the SMILES notation for (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid?

The canonical SMILES for (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid is CCCCC/C=C\CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(C)(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(C)(O)C(O)C(O)CCCCCCCC(=O)O.CCCCCC#CC(C)(O)C1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC#CC(O)C(O)C(O)CCCCCCCC(=O)O.CCCCCC#CC(O)C1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C(O)C/C=C\CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C/C=C\CCCCCCC(C)(C)C(=O)O.

What is the InChIKey of (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid?

The InChIKey is BEQGNJBGKLKGTF-ZPCVWWPYSA-N. The full InChI is InChI=1S/C21H38O5.C21H36O4.C20H36O5.C20H34O4.C20H38O4.2C20H36O3.C19H34O5.C18H32O5/c1-5-6-7-9-13-16-21(4,26)18(23)17(22)14-11-8-10-12-15-20(2,3)19(24)25;1-5-6-7-9-13-16-21(4,24)18-17(25-18)14-11-8-10-12-15-20(2,3)19(22)23;1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25;1-4-5-6-7-10-13-16(21)18-17(24-18)14-11-8-9-12-15-20(2,3)19(22)23;1-4-5-11-14-17(21)18(22)15-12-9-7-6-8-10-13-16-20(2,3)19(23)24;1-4-5-11-14-17-18(23-17)15-12-9-7-6-8-10-13-16-20(2,3)19(21)22;1-4-5-6-7-8-11-14-17-18(23-17)15-12-9-10-13-16-20(2,3)19(21)22;1-3-4-5-9-12-15-19(2,24)18(23)16(20)13-10-7-6-8-11-14-17(21)22;1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h17-18,22-23,26H,5-12,14-15H2,1-4H3,(H,24,25);17-18,24H,5-12,14-15H2,1-4H3,(H,22,23);16-18,21-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25);16-18,21H,4-9,11-12,14-15H2,1-3H3,(H,22,23);9,12,17-18,21-22H,4-8,10-11,13-16H2,1-3H3,(H,23,24);9,12,17-18H,4-8,10-11,13-16H2,1-3H3,(H,21,22);8,11,17-18H,4-7,9-10,12-16H2,1-3H3,(H,21,22);16,18,20,23-24H,3-11,13-14H2,1-2H3,(H,21,22);15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b;;;;2*12-9-;11-8-;;.

What are the key properties of (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid?

(Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid has a molecular weight of 3080.49 g/mol, XLogP of 36.76, 119 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-12,13-dihydroxy-2,2-dimethyloctadec-9-enoic acid;2,2-dimethyl-8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid;(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid;8-[3-(2-hydroxynon-3-yn-2-yl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(1-hydroxyoct-2-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;9,10,11-trihydroxy-2,2-dimethyloctadec-12-ynoic acid;9,10,11-trihydroxy-11-methyloctadec-12-ynoic acid;9,10,11-trihydroxyoctadec-12-ynoic acid;9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-ynoic acid is sourced from PubChem (CID 167541019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).