11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid

C139H242O31 — CID 167637611

IUPAC11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid
SMILESCCCCCC(C)(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(C)(O)C#CC(O)C(O)CCCCCCCC(=O)O.CCCCCC(C)(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCCC(=O)O
InChIInChI=1S/C21H38O5.C21H36O4.C20H36O5.2C20H34O4.C19H34O5.C18H30O4/c1-5-6-10-15-21(4,26)16-13-18(23)17(22)12-9-7-8-11-14-20(2,3)19(24)25;1-5-6-10-15-21(4,24)16-13-18-17(25-18)12-9-7-8-11-14-20(2,3)19(22)23;1-4-5-8-11-16(21)13-14-18(23)17(22)12-9-6-7-10-15-20(2,3)19(24)25;1-4-5-10-14-17-18(24-17)16(21)13-11-8-6-7-9-12-15-20(2,3)19(22)23;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(2,24)15-13-17(21)16(20)11-8-6-5-7-9-12-18(22)23;1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/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,4-12,15H2,1-3H3,(H,24,25);16-18,21H,4-10,12,14-15H2,1-3H3,(H,22,23);16-18,21H,4-12,15H2,1-3H3,(H,22,23);16-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23);15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)
InChIKeyORVGDTSPNMRXOQ-UHFFFAOYSA-N
MW2409.43 g/mol
LogP25.81
Rot. Bonds87

About 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid

11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid (PubChem CID 167637611) has the molecular formula C139H242O31 and a molecular weight of 2409.43 g/mol. Its IUPAC name is 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid.

Molecular Properties

Compound Name11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid
PubChem CID167637611
Molecular FormulaC139H242O31
Molecular Weight2409.43 g/mol
Exact Mass2407.74
IUPAC Name11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid
SMILESCCCCCC(C)(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(C)(O)C#CC(O)C(O)CCCCCCCC(=O)O.CCCCCC(C)(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCCC(=O)O
InChIInChI=1S/C21H38O5.C21H36O4.C20H36O5.2C20H34O4.C19H34O5.C18H30O4/c1-5-6-10-15-21(4,26)16-13-18(23)17(22)12-9-7-8-11-14-20(2,3)19(24)25;1-5-6-10-15-21(4,24)16-13-18-17(25-18)12-9-7-8-11-14-20(2,3)19(22)23;1-4-5-8-11-16(21)13-14-18(23)17(22)12-9-6-7-10-15-20(2,3)19(24)25;1-4-5-10-14-17-18(24-17)16(21)13-11-8-6-7-9-12-15-20(2,3)19(22)23;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(2,24)15-13-17(21)16(20)11-8-6-5-7-9-12-18(22)23;1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/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,4-12,15H2,1-3H3,(H,24,25);16-18,21H,4-10,12,14-15H2,1-3H3,(H,22,23);16-18,21H,4-12,15H2,1-3H3,(H,22,23);16-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23);15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)
InChIKeyORVGDTSPNMRXOQ-UHFFFAOYSA-N
XLogP25.81
TPSA574.21 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds87
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.43
LogP ≤ 525.81
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

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'}

Analyze 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
CID 156679641
11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
CID 156679548
9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
CID 156679802
(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
7-hydroxydodec-5-ynoic acid
CID 169494808
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
(14R)-14-hydroxyoctadeca-10,12-diynoic acid
CID 2337328
7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one
CID 167614183
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid?
The IUPAC name of 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid (CID 167637611) is 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid.
What is the SMILES notation for 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid?
The canonical SMILES for 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid is CCCCCC(C)(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(C)(O)C#CC(O)C(O)CCCCCCCC(=O)O.CCCCCC(C)(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C#CC1OC1CCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCC(C)(C)C(=O)O.CCCCCC1OC1C(O)C#CCCCCCCCC(=O)O.
What is the InChIKey of 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid?
The InChIKey is ORVGDTSPNMRXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5.C21H36O4.C20H36O5.2C20H34O4.C19H34O5.C18H30O4/c1-5-6-10-15-21(4,26)16-13-18(23)17(22)12-9-7-8-11-14-20(2,3)19(24)25;1-5-6-10-15-21(4,24)16-13-18-17(25-18)12-9-7-8-11-14-20(2,3)19(22)23;1-4-5-8-11-16(21)13-14-18(23)17(22)12-9-6-7-10-15-20(2,3)19(24)25;1-4-5-10-14-17-18(24-17)16(21)13-11-8-6-7-9-12-15-20(2,3)19(22)23;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(2,24)15-13-17(21)16(20)11-8-6-5-7-9-12-18(22)23;1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/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,4-12,15H2,1-3H3,(H,24,25);16-18,21H,4-10,12,14-15H2,1-3H3,(H,22,23);16-18,21H,4-12,15H2,1-3H3,(H,22,23);16-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23);15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21).
What are the key properties of 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid?
11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid has a molecular weight of 2409.43 g/mol, XLogP of 25.81, 87 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;8-[3-(3-hydroxy-3-methyloct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;8-[3-(3-hydroxyoct-1-ynyl)oxiran-2-yl]-2,2-dimethyloctanoic acid;11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid;9,10,13-trihydroxy-2,2-dimethyloctadec-11-ynoic acid;9,10,13-trihydroxy-13-methyloctadec-11-ynoic acid;9,10,13-trihydroxy-2,2,13-trimethyloctadec-11-ynoic acid is sourced from PubChem (CID 167637611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).