2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid

C20H36O5 — CID 18639599

IUPAC2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
SMILESC=CCCC(CC(O)C(CCCCCC)C(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23)/t16?,17?,18?,19-/m1/s1
InChIKeyRPQVTRQMZUOWNF-GLCUGAKSSA-N
MW356.50 g/mol
LogP4.29
Rot. Bonds14

About 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid

2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid (PubChem CID 18639599) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid.

Molecular Properties

Compound Name2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
PubChem CID18639599
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
SMILESC=CCCC(CC(O)C(CCCCCC)C(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23)/t16?,17?,18?,19-/m1/s1
InChIKeyRPQVTRQMZUOWNF-GLCUGAKSSA-N
XLogP4.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid?
The IUPAC name of 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid (CID 18639599) is 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid.
What is the SMILES notation for 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid?
The canonical SMILES for 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid is C=CCCC(CC(O)C(CCCCCC)C(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid?
The InChIKey is RPQVTRQMZUOWNF-GLCUGAKSSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23)/t16?,17?,18?,19-/m1/s1.
What are the key properties of 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid?
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid has a molecular weight of 356.50 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid is sourced from PubChem (CID 18639599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).