9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

C18H30O4 — CID 156679802

IUPAC9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
SMILESCCCCCC1OC1C#CC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h15-17,19H,2-12H2,1H3,(H,20,21)
InChIKeyNEDDRZOFCQVUJM-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.51
Rot. Bonds12

About 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (PubChem CID 156679802) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.

Molecular Properties

Compound Name9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
PubChem CID156679802
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
SMILESCCCCCC1OC1C#CC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h15-17,19H,2-12H2,1H3,(H,20,21)
InChIKeyNEDDRZOFCQVUJM-UHFFFAOYSA-N
XLogP3.51
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
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
decanedioic acid;tetradecane-1,1-diol
CID 175902897
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
dodecane-1,1-diol;hexanedioic acid
CID 160695318
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
CID 156679548

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The IUPAC name of 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (CID 156679802) is 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.
What is the SMILES notation for 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The canonical SMILES for 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is CCCCCC1OC1C#CC(O)CCCCCCCC(=O)O.
What is the InChIKey of 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The InChIKey is NEDDRZOFCQVUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h15-17,19H,2-12H2,1H3,(H,20,21).
What are the key properties of 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid has a molecular weight of 310.43 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is sourced from PubChem (CID 156679802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).