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

C22H35F3O4 — CID 70558823

IUPAC(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(CCCC)C(F)(F)F)C1CCCC1
InChIInChI=1S/C22H35F3O4/c1-3-5-7-13-18(26)21(20(28)29,16-11-8-9-12-16)19(27)15-14-17(10-6-4-2)22(23,24)25/h5,7,15-18,26-27H,3-4,6,8-14H2,1-2H3,(H,28,29)/b7-5-,19-15+/t17?,18-,21-/m1/s1
InChIKeyCOSHITYOFSTSLB-HPVDCHBTSA-N
MW420.51 g/mol
LogP6.17
Rot. Bonds12

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

(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid (PubChem CID 70558823) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid
PubChem CID70558823
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(CCCC)C(F)(F)F)C1CCCC1
InChIInChI=1S/C22H35F3O4/c1-3-5-7-13-18(26)21(20(28)29,16-11-8-9-12-16)19(27)15-14-17(10-6-4-2)22(23,24)25/h5,7,15-18,26-27H,3-4,6,8-14H2,1-2H3,(H,28,29)/b7-5-,19-15+/t17?,18-,21-/m1/s1
InChIKeyCOSHITYOFSTSLB-HPVDCHBTSA-N
XLogP6.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.17
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid?
The IUPAC name of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid (CID 70558823) is (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-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-(trifluoromethyl)dec-3-enoic acid?
The canonical SMILES for (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid is CC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(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-(trifluoromethyl)dec-3-enoic acid?
The InChIKey is COSHITYOFSTSLB-HPVDCHBTSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-3-5-7-13-18(26)21(20(28)29,16-11-8-9-12-16)19(27)15-14-17(10-6-4-2)22(23,24)25/h5,7,15-18,26-27H,3-4,6,8-14H2,1-2H3,(H,28,29)/b7-5-,19-15+/t17?,18-,21-/m1/s1.
What are the key properties of (E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid?
(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.17, 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-(trifluoromethyl)dec-3-enoic acid is sourced from PubChem (CID 70558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).