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

C27H43F3O5 — CID 70560596

IUPAC(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@](C(=O)O)(/C(=C\CC(CCCC)C(F)(F)F)OC1CCCCO1)C1CCCC1
InChIInChI=1S/C27H43F3O5/c1-3-5-7-15-22(31)26(25(32)33,20-13-8-9-14-20)23(35-24-16-10-11-19-34-24)18-17-21(12-6-4-2)27(28,29)30/h5,7,18,20-22,24,31H,3-4,6,8-17,19H2,1-2H3,(H,32,33)/b7-5-,23-18+/t21?,22-,24?,26+/m1/s1
InChIKeyZIFBZUJOFMNXFA-BFPZSBNHSA-N
MW504.63 g/mol
LogP7.15
Rot. Bonds14

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

(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid (PubChem CID 70560596) has the molecular formula C27H43F3O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
PubChem CID70560596
Molecular FormulaC27H43F3O5
Molecular Weight504.63 g/mol
Exact Mass504.31
IUPAC Name(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@](C(=O)O)(/C(=C\CC(CCCC)C(F)(F)F)OC1CCCCO1)C1CCCC1
InChIInChI=1S/C27H43F3O5/c1-3-5-7-15-22(31)26(25(32)33,20-13-8-9-14-20)23(35-24-16-10-11-19-34-24)18-17-21(12-6-4-2)27(28,29)30/h5,7,18,20-22,24,31H,3-4,6,8-17,19H2,1-2H3,(H,32,33)/b7-5-,23-18+/t21?,22-,24?,26+/m1/s1
InChIKeyZIFBZUJOFMNXFA-BFPZSBNHSA-N
XLogP7.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
CID 70558479
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
CID 22801306
2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane
CID 18927593
oxan-2-yl octanoate
CID 23405562
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834
oxan-2-yl butanoate
CID 14932559
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The IUPAC name of (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid (CID 70560596) is (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid.
What is the SMILES notation for (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The canonical SMILES for (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid is CC/C=C\C[C@@H](O)[C@](C(=O)O)(/C(=C\CC(CCCC)C(F)(F)F)OC1CCCCO1)C1CCCC1.
What is the InChIKey of (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The InChIKey is ZIFBZUJOFMNXFA-BFPZSBNHSA-N. The full InChI is InChI=1S/C27H43F3O5/c1-3-5-7-15-22(31)26(25(32)33,20-13-8-9-14-20)23(35-24-16-10-11-19-34-24)18-17-21(12-6-4-2)27(28,29)30/h5,7,18,20-22,24,31H,3-4,6,8-17,19H2,1-2H3,(H,32,33)/b7-5-,23-18+/t21?,22-,24?,26+/m1/s1.
What are the key properties of (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid has a molecular weight of 504.63 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid is sourced from PubChem (CID 70560596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).