(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid

C27H43F3O5 — CID 70558479

IUPAC(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
SMILESCCCCC(C)(C/C=C(/OC1CCCCO1)[C@](CC/C=C\CO)(C(=O)O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C27H43F3O5/c1-3-4-16-25(2,27(28,29)30)18-15-22(35-23-14-8-11-20-34-23)26(24(32)33,17-9-5-10-19-31)21-12-6-7-13-21/h5,10,15,21,23,31H,3-4,6-9,11-14,16-20H2,1-2H3,(H,32,33)/b10-5-,22-15+/t23?,25?,26-/m1/s1
InChIKeyBHCXWPVJBSBFSO-VTYJZTKWSA-N
MW504.63 g/mol
LogP7.15
Rot. Bonds14

About (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid

(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid (PubChem CID 70558479) has the molecular formula C27H43F3O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
PubChem CID70558479
Molecular FormulaC27H43F3O5
Molecular Weight504.63 g/mol
Exact Mass504.31
IUPAC Name(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
SMILESCCCCC(C)(C/C=C(/OC1CCCCO1)[C@](CC/C=C\CO)(C(=O)O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C27H43F3O5/c1-3-4-16-25(2,27(28,29)30)18-15-22(35-23-14-8-11-20-34-23)26(24(32)33,17-9-5-10-19-31)21-12-6-7-13-21/h5,10,15,21,23,31H,3-4,6-9,11-14,16-20H2,1-2H3,(H,32,33)/b10-5-,22-15+/t23?,25?,26-/m1/s1
InChIKeyBHCXWPVJBSBFSO-VTYJZTKWSA-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

(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid
CID 56992444
(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70558780
(E,2S)-2-cyclopentyl-2-[(Z,1R)-1-hydroxyhex-3-enyl]-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
CID 70560596
oxan-2-yl octanoate
CID 23405562
2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
CID 70925921
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
6a-[(4S)-4-fluoro-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
CID 56996646
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
CID 22801306
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
oxan-2-yl butanoate
CID 14932559
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The IUPAC name of (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid (CID 70558479) is (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid.
What is the SMILES notation for (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The canonical SMILES for (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid is CCCCC(C)(C/C=C(/OC1CCCCO1)[C@](CC/C=C\CO)(C(=O)O)C1CCCC1)C(F)(F)F.
What is the InChIKey of (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
The InChIKey is BHCXWPVJBSBFSO-VTYJZTKWSA-N. The full InChI is InChI=1S/C27H43F3O5/c1-3-4-16-25(2,27(28,29)30)18-15-22(35-23-14-8-11-20-34-23)26(24(32)33,17-9-5-10-19-31)21-12-6-7-13-21/h5,10,15,21,23,31H,3-4,6-9,11-14,16-20H2,1-2H3,(H,32,33)/b10-5-,22-15+/t23?,25?,26-/m1/s1.
What are the key properties of (E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid?
(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-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,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid is sourced from PubChem (CID 70558479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).