7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid

C23H37F3O4 — CID 18395428

IUPAC7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C23H37F3O4/c1-3-4-9-16(2)14-17(27)12-13-19-18(10-7-5-6-8-11-22(29)30)20(15-21(19)28)23(24,25)26/h12-13,16-17,19,21,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,19-,21-/m1/s1
InChIKeyNTJZPUHMRMUTNN-LFZQQLRISA-N
MW434.54 g/mol
LogP5.78
Rot. Bonds14

About 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid (PubChem CID 18395428) has the molecular formula C23H37F3O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
PubChem CID18395428
Molecular FormulaC23H37F3O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Name7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C23H37F3O4/c1-3-4-9-16(2)14-17(27)12-13-19-18(10-7-5-6-8-11-22(29)30)20(15-21(19)28)23(24,25)26/h12-13,16-17,19,21,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,19-,21-/m1/s1
InChIKeyNTJZPUHMRMUTNN-LFZQQLRISA-N
XLogP5.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.78
H-Bond Donors ≤ 53
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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Related Compounds

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CID 5311244
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Tei-9063
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prostaglandin C1(1-)
CID 45266617

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid (CID 18395428) is 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The InChIKey is NTJZPUHMRMUTNN-LFZQQLRISA-N. The full InChI is InChI=1S/C23H37F3O4/c1-3-4-9-16(2)14-17(27)12-13-19-18(10-7-5-6-8-11-22(29)30)20(15-21(19)28)23(24,25)26/h12-13,16-17,19,21,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,19-,21-/m1/s1.
What are the key properties of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).