(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

C29H39F3O — CID 143772417

About (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 143772417) has the molecular formula C29H39F3O and a molecular weight of 460.62 g/mol. Its IUPAC name is (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
• PubChem CID: 143772417
• Molecular Formula: C29H39F3O
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.30
• IUPAC Name: (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C
• InChI: InChI=1S/C29H39F3O/c1-11-12-17-33-26(10)29(32)28(31)25(9)22(6)16-15-21(5)24(8)27(30)18-23(7)20(4)14-13-19(2)3/h15-16,18-20H,5-14,17H2,1-4H3/b16-15-,27-18+,29-28-
• InChIKey: IREZGCOFJRIMIF-IAWXVROYSA-N
• XLogP: 9.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 143772417) is (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C.

What is the InChIKey of (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The InChIKey is IREZGCOFJRIMIF-IAWXVROYSA-N. The full InChI is InChI=1S/C29H39F3O/c1-11-12-17-33-26(10)29(32)28(31)25(9)22(6)16-15-21(5)24(8)27(30)18-23(7)20(4)14-13-19(2)3/h15-16,18-20H,5-14,17H2,1-4H3/b16-15-,27-18+,29-28-.

What are the key properties of (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene has a molecular weight of 460.62 g/mol, XLogP of 9.73, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).