(7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol

C28H35F3O2 — CID 143773029

About (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol

(7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol (PubChem CID 143773029) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol.

Molecular Properties

• Compound Name: (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol
• PubChem CID: 143773029
• Molecular Formula: C28H35F3O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol
• SMILES: C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)CCC(C)O
• InChI: InChI=1S/C28H35F3O2/c1-10-11-16-33-25(9)28(31)27(30)24(8)20(4)13-12-18(2)21(5)17-26(29)23(7)19(3)14-15-22(6)32/h10,12-13,17,19,22,32H,1-2,4-5,7-9,11,14-16H2,3,6H3/b13-12-,26-17+,28-27-
• InChIKey: ZCPLAKGZDOPBBX-UDQXYPSMSA-N
• XLogP: 8.23
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	8.23
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': 'Aliphatic_long_chain', '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 (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol?

The IUPAC name of (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol (CID 143773029) is (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol.

What is the SMILES notation for (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol?

The canonical SMILES for (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol is C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)CCC(C)O.

What is the InChIKey of (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol?

The InChIKey is ZCPLAKGZDOPBBX-UDQXYPSMSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-10-11-16-33-25(9)28(31)27(30)24(8)20(4)13-12-18(2)21(5)17-26(29)23(7)19(3)14-15-22(6)32/h10,12-13,17,19,22,32H,1-2,4-5,7-9,11,14-16H2,3,6H3/b13-12-,26-17+,28-27-.

What are the key properties of (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol?

(7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol has a molecular weight of 460.58 g/mol, XLogP of 8.23, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol is sourced from PubChem (CID 143773029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).