(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one

C22H29F3O2 — CID 142858548

IUPAC(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one
SMILESC=C/C(=C\C(=C/C)OCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CC)C(F)(F)F
InChIInChI=1S/C22H29F3O2/c1-4-7-8-12-20-17(13-14-21(20)26)11-9-10-15-27-19(6-3)16-18(5-2)22(23,24)25/h5-9,11,16-17,20H,2,4,10,12-15H2,1,3H3/b8-7-,11-9+,18-16+,19-6+/t17?,20-/m1/s1
InChIKeyVNIKXYZODUIGDD-RKJLPPLNSA-N
MW382.47 g/mol
LogP6.48
Rot. Bonds10

About (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one

(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one (PubChem CID 142858548) has the molecular formula C22H29F3O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one
PubChem CID142858548
Molecular FormulaC22H29F3O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one
SMILESC=C/C(=C\C(=C/C)OCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CC)C(F)(F)F
InChIInChI=1S/C22H29F3O2/c1-4-7-8-12-20-17(13-14-21(20)26)11-9-10-15-27-19(6-3)16-18(5-2)22(23,24)25/h5-9,11,16-17,20H,2,4,10,12-15H2,1,3H3/b8-7-,11-9+,18-16+,19-6+/t17?,20-/m1/s1
InChIKeyVNIKXYZODUIGDD-RKJLPPLNSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one 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 (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one (CID 142858548) is (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one is C=C/C(=C\C(=C/C)OCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CC)C(F)(F)F.
What is the InChIKey of (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one?
The InChIKey is VNIKXYZODUIGDD-RKJLPPLNSA-N. The full InChI is InChI=1S/C22H29F3O2/c1-4-7-8-12-20-17(13-14-21(20)26)11-9-10-15-27-19(6-3)16-18(5-2)22(23,24)25/h5-9,11,16-17,20H,2,4,10,12-15H2,1,3H3/b8-7-,11-9+,18-16+,19-6+/t17?,20-/m1/s1.
What are the key properties of (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one?
(2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one has a molecular weight of 382.47 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-pent-2-enyl]-3-[(E)-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 142858548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).