(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid

C23H37F3O4 — CID 70560196

IUPAC(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(CCCC)C(F)(F)F)C1CCCC1
InChIInChI=1S/C23H37F3O4/c1-4-6-8-13-18(27)22(20(29)30,17-11-9-10-12-17)19(28)14-16-21(3,15-7-5-2)23(24,25)26/h6,8,14,17-18,27-28H,4-5,7,9-13,15-16H2,1-3H3,(H,29,30)/b8-6-,19-14+/t18-,21?,22-/m1/s1
InChIKeyJBXJPGMGXGELCT-LWYUXJTFSA-N
MW434.54 g/mol
LogP6.56
Rot. Bonds12

About (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid

(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid (PubChem CID 70560196) has the molecular formula C23H37F3O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid
PubChem CID70560196
Molecular FormulaC23H37F3O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Name(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(CCCC)C(F)(F)F)C1CCCC1
InChIInChI=1S/C23H37F3O4/c1-4-6-8-13-18(27)22(20(29)30,17-11-9-10-12-17)19(28)14-16-21(3,15-7-5-2)23(24,25)26/h6,8,14,17-18,27-28H,4-5,7,9-13,15-16H2,1-3H3,(H,29,30)/b8-6-,19-14+/t18-,21?,22-/m1/s1
InChIKeyJBXJPGMGXGELCT-LWYUXJTFSA-N
XLogP6.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid?
The IUPAC name of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid (CID 70560196) is (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid.
What is the SMILES notation for (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid?
The canonical SMILES for (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid is CC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(CCCC)C(F)(F)F)C1CCCC1.
What is the InChIKey of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid?
The InChIKey is JBXJPGMGXGELCT-LWYUXJTFSA-N. The full InChI is InChI=1S/C23H37F3O4/c1-4-6-8-13-18(27)22(20(29)30,17-11-9-10-12-17)19(28)14-16-21(3,15-7-5-2)23(24,25)26/h6,8,14,17-18,27-28H,4-5,7,9-13,15-16H2,1-3H3,(H,29,30)/b8-6-,19-14+/t18-,21?,22-/m1/s1.
What are the key properties of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid?
(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid has a molecular weight of 434.54 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid is sourced from PubChem (CID 70560196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).