cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate

C19H24ClF3O2 — CID 54082992

About cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54082992) has the molecular formula C19H24ClF3O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 54082992
• Molecular Formula: C19H24ClF3O2
• Molecular Weight: 376.85 g/mol
• Exact Mass: 376.14
• IUPAC Name: cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C=CCC1=C(C)CC(OC(=O)[C@@H]2[C@H](C(C)=C(Cl)C(F)(F)F)C2(C)C)C1
• InChI: InChI=1S/C19H24ClF3O2/c1-6-7-12-9-13(8-10(12)2)25-17(24)15-14(18(15,4)5)11(3)16(20)19(21,22)23/h6,13-15H,1,7-9H2,2-5H3/t13?,14-,15-/m0/s1
• InChIKey: MOLAICWTITZNID-FGRDXJNISA-N
• XLogP: 5.93
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.85
LogP ≤ 5	5.93
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 cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54082992) is cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)CC(OC(=O)[C@@H]2[C@H](C(C)=C(Cl)C(F)(F)F)C2(C)C)C1.

What is the InChIKey of cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is MOLAICWTITZNID-FGRDXJNISA-N. The full InChI is InChI=1S/C19H24ClF3O2/c1-6-7-12-9-13(8-10(12)2)25-17(24)15-14(18(15,4)5)11(3)16(20)19(21,22)23/h6,13-15H,1,7-9H2,2-5H3/t13?,14-,15-/m0/s1.

What are the key properties of cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?

cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 376.85 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3-methyl-4-prop-2-enylcyclopent-3-en-1-yl) (1R,3S)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54082992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).