2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

C24H33FO6 — CID 58304448

About 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (PubChem CID 58304448) has the molecular formula C24H33FO6 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
• PubChem CID: 58304448
• Molecular Formula: C24H33FO6
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.23
• IUPAC Name: 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-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(O)/C=C\C(C)(F)C(C)O)c1
• InChI: InChI=1S/C24H33FO6/c1-14-12-15(2)20(22(28)29)17(13-14)8-7-9-19-21(31-23(4,5)30-19)18(27)10-11-24(6,25)16(3)26/h7-8,10-13,16,18-19,21,26-27H,9H2,1-6H3,(H,28,29)/b8-7+,11-10-
• InChIKey: ZFSHVVWERWREHW-LFOHPMNASA-N
• XLogP: 3.95
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The IUPAC name of 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (CID 58304448) is 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-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)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The canonical SMILES for 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-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(O)/C=C\C(C)(F)C(C)O)c1.

What is the InChIKey of 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The InChIKey is ZFSHVVWERWREHW-LFOHPMNASA-N. The full InChI is InChI=1S/C24H33FO6/c1-14-12-15(2)20(22(28)29)17(13-14)8-7-9-19-21(31-23(4,5)30-19)18(27)10-11-24(6,25)16(3)26/h7-8,10-13,16,18-19,21,26-27H,9H2,1-6H3,(H,28,29)/b8-7+,11-10-.

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

2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid has a molecular weight of 436.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 58304448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).