1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol

C26H31F3O3 — CID 143773075

About 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol

1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol (PubChem CID 143773075) has the molecular formula C26H31F3O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol.

Molecular Properties

• Compound Name: 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol
• PubChem CID: 143773075
• Molecular Formula: C26H31F3O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol
• SMILES: C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)COC(C)O
• InChI: InChI=1S/C26H31F3O3/c1-10-13-31-22(8)26(29)25(28)21(7)17(3)12-11-16(2)18(4)14-24(27)20(6)19(5)15-32-23(9)30/h10-12,14,19,23,30H,1-4,6-8,13,15H2,5,9H3/b12-11-,24-14+,26-25-
• InChIKey: LMWXRXZZMJXEPR-WINWZCMISA-N
• XLogP: 7.03
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol?

The IUPAC name of 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol (CID 143773075) is 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol.

What is the SMILES notation for 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol?

The canonical SMILES for 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)COC(C)O.

What is the InChIKey of 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol?

The InChIKey is LMWXRXZZMJXEPR-WINWZCMISA-N. The full InChI is InChI=1S/C26H31F3O3/c1-10-13-31-22(8)26(29)25(28)21(7)17(3)12-11-16(2)18(4)14-24(27)20(6)19(5)15-32-23(9)30/h10-12,14,19,23,30H,1-4,6-8,13,15H2,5,9H3/b12-11-,24-14+,26-25-.

What are the key properties of 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol?

1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol has a molecular weight of 448.53 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4E,8Z,12Z)-4,12,13-trifluoro-2-methyl-3,6,7,10,11-pentamethylidene-14-prop-2-enoxypentadeca-4,8,12,14-tetraenoxy]ethanol is sourced from PubChem (CID 143773075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).