(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene

C28H35F3O — CID 143773158

About (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (PubChem CID 143773158) has the molecular formula C28H35F3O and a molecular weight of 444.58 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
• PubChem CID: 143773158
• Molecular Formula: C28H35F3O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
• 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)CCC(C)C
• InChI: InChI=1S/C28H35F3O/c1-11-16-32-25(10)28(31)27(30)24(9)21(6)15-14-19(4)22(7)17-26(29)23(8)20(5)13-12-18(2)3/h11,14-15,17-18,20H,1,4,6-10,12-13,16H2,2-3,5H3/b15-14-,26-17+,28-27-
• InChIKey: BCSLFSZDLCGACX-RVGNGZASSA-N
• XLogP: 9.12
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	9.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (CID 143773158) is (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene 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)CCC(C)C.

What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The InChIKey is BCSLFSZDLCGACX-RVGNGZASSA-N. The full InChI is InChI=1S/C28H35F3O/c1-11-16-32-25(10)28(31)27(30)24(9)21(6)15-14-19(4)22(7)17-26(29)23(8)20(5)13-12-18(2)3/h11,14-15,17-18,20H,1,4,6-10,12-13,16H2,2-3,5H3/b15-14-,26-17+,28-27-.

What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene has a molecular weight of 444.58 g/mol, XLogP of 9.12, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).