2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

C25H33F3O5 — CID 58304861

About 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (PubChem CID 58304861) has the molecular formula C25H33F3O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
• PubChem CID: 58304861
• Molecular Formula: C25H33F3O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
• SMILES: Cc1cc(C)c(C(=O)O)c(/C=C/CC2OC(C)(C)OC2C(C)/C=C\C(C(C)O)C(F)(F)F)c1
• InChI: InChI=1S/C25H33F3O5/c1-14-12-16(3)21(23(30)31)18(13-14)8-7-9-20-22(33-24(5,6)32-20)15(2)10-11-19(17(4)29)25(26,27)28/h7-8,10-13,15,17,19-20,22,29H,9H2,1-6H3,(H,30,31)/b8-7+,11-10-
• InChIKey: RVWCKRDYXKNYRC-LFOHPMNASA-N
• XLogP: 5.68
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The IUPAC name of 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (CID 58304861) is 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid.

What is the SMILES notation for 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The canonical SMILES for 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(/C=C/CC2OC(C)(C)OC2C(C)/C=C\C(C(C)O)C(F)(F)F)c1.

What is the InChIKey of 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The InChIKey is RVWCKRDYXKNYRC-LFOHPMNASA-N. The full InChI is InChI=1S/C25H33F3O5/c1-14-12-16(3)21(23(30)31)18(13-14)8-7-9-20-22(33-24(5,6)32-20)15(2)10-11-19(17(4)29)25(26,27)28/h7-8,10-13,15,17,19-20,22,29H,9H2,1-6H3,(H,30,31)/b8-7+,11-10-.

What are the key properties of 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid has a molecular weight of 470.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 58304861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).