(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate

C27H33F5O2 — CID 101351321

About (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate

(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 101351321) has the molecular formula C27H33F5O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 101351321
• Molecular Formula: C27H33F5O2
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.24
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H33F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)34-20-21-23(28)25(30)27(32)26(31)24(21)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9+,13-12-,16-15-
• InChIKey: FWWIZVQVBVULSF-MLFLMRJSSA-N
• XLogP: 8.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate (CID 101351321) is (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is FWWIZVQVBVULSF-MLFLMRJSSA-N. The full InChI is InChI=1S/C27H33F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)34-20-21-23(28)25(30)27(32)26(31)24(21)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9+,13-12-,16-15-.

What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate?

(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 484.55 g/mol, XLogP of 8.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 101351321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).