(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol

C27H31F3O2 — CID 143773228

About (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol

(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol (PubChem CID 143773228) has the molecular formula C27H31F3O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol.

Molecular Properties

• Compound Name: (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
• PubChem CID: 143773228
• Molecular Formula: C27H31F3O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
• SMILES: C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)O
• InChI: InChI=1S/C27H31F3O2/c1-10-15-32-24(9)27(30)26(29)23(8)19(4)12-11-18(3)22(7)25(28)16-20(5)17(2)13-14-21(6)31/h10-13,16,21,31H,1,3-5,7-9,14-15H2,2,6H3/b12-11-,17-13+,25-16+,27-26-
• InChIKey: XJSSQCSMGBEBHX-KUTSYNJPSA-N
• XLogP: 7.76
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?

The IUPAC name of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol (CID 143773228) is (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol.

What is the SMILES notation for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?

The canonical SMILES for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)O.

What is the InChIKey of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?

The InChIKey is XJSSQCSMGBEBHX-KUTSYNJPSA-N. The full InChI is InChI=1S/C27H31F3O2/c1-10-15-32-24(9)27(30)26(29)23(8)19(4)12-11-18(3)22(7)25(28)16-20(5)17(2)13-14-21(6)31/h10-13,16,21,31H,1,3-5,7-9,14-15H2,2,6H3/b12-11-,17-13+,25-16+,27-26-.

What are the key properties of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?

(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol has a molecular weight of 444.54 g/mol, XLogP of 7.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol is sourced from PubChem (CID 143773228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).