2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid

C23H38O4 — CID 22800696

IUPAC2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C23H38O4/c1-18(2)12-8-5-3-4-6-9-13-19-16-17-21(24)20(19)14-10-7-11-15-22(25)23(26)27/h9,12-13,19-20,22,25H,3-8,10-11,14-17H2,1-2H3,(H,26,27)/b13-9+/t19-,20+,22?/m0/s1
InChIKeyZSWGJZGZOVYMNL-ZMLWNBSPSA-N
MW378.55 g/mol
LogP5.45
Rot. Bonds14

About 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid

2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 22800696) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID22800696
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C23H38O4/c1-18(2)12-8-5-3-4-6-9-13-19-16-17-21(24)20(19)14-10-7-11-15-22(25)23(26)27/h9,12-13,19-20,22,25H,3-8,10-11,14-17H2,1-2H3,(H,26,27)/b13-9+/t19-,20+,22?/m0/s1
InChIKeyZSWGJZGZOVYMNL-ZMLWNBSPSA-N
XLogP5.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid (CID 22800696) is 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid is CC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is ZSWGJZGZOVYMNL-ZMLWNBSPSA-N. The full InChI is InChI=1S/C23H38O4/c1-18(2)12-8-5-3-4-6-9-13-19-16-17-21(24)20(19)14-10-7-11-15-22(25)23(26)27/h9,12-13,19-20,22,25H,3-8,10-11,14-17H2,1-2H3,(H,26,27)/b13-9+/t19-,20+,22?/m0/s1.
What are the key properties of 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid?
2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22800696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).