trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H20ClF3O2 — CID 86754278

About trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86754278) has the molecular formula C17H20ClF3O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 86754278
• Molecular Formula: C17H20ClF3O2
• Molecular Weight: 348.79 g/mol
• Exact Mass: 348.11
• IUPAC Name: trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C=CCC1=CCC(OC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)C1
• InChI: InChI=1S/C17H20ClF3O2/c1-4-5-10-6-7-11(8-10)23-15(22)14-12(16(14,2)3)9-13(18)17(19,20)21/h4,6,9,11-12,14H,1,5,7-8H2,2-3H3/b13-9-/t11?,12-,14-/m1/s1
• InChIKey: AGILBRYQPSTGFI-XSNGUWQFSA-N
• XLogP: 5.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.79
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 86754278) is trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=CCC(OC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)C1.

What is the InChIKey of trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is AGILBRYQPSTGFI-XSNGUWQFSA-N. The full InChI is InChI=1S/C17H20ClF3O2/c1-4-5-10-6-7-11(8-10)23-15(22)14-12(16(14,2)3)9-13(18)17(19,20)21/h4,6,9,11-12,14H,1,5,7-8H2,2-3H3/b13-9-/t11?,12-,14-/m1/s1.

What are the key properties of trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3-prop-2-enylcyclopent-3-en-1-yl) (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).