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

C18H30O4 — CID 156679548

IUPAC11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
SMILESCCCCCC1OC1C(O)C#CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)
InChIKeyBLWAXRQEAPBAOS-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.51
Rot. Bonds12

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

11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid (PubChem CID 156679548) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid.

Molecular Properties

Compound Name11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
PubChem CID156679548
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
SMILESCCCCCC1OC1C(O)C#CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)
InChIKeyBLWAXRQEAPBAOS-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

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-[(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
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
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
docosa-7,15-diynoic acid
CID 87546312

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid?
The IUPAC name of 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid (CID 156679548) is 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid.
What is the SMILES notation for 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid?
The canonical SMILES for 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid is CCCCCC1OC1C(O)C#CCCCCCCCC(=O)O.
What is the InChIKey of 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid?
The InChIKey is BLWAXRQEAPBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21).
What are the key properties of 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid?
11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-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 11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid is sourced from PubChem (CID 156679548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).