(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

C28H34F4O2 — CID 143772427

About (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (PubChem CID 143772427) has the molecular formula C28H34F4O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
• PubChem CID: 143772427
• Molecular Formula: C28H34F4O2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
• SMILES: C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)OCC(C)C
• InChI: InChI=1S/C28H34F4O2/c1-11-12-15-33-24(10)28(32)26(30)21(7)19(5)14-13-18(4)20(6)25(29)27(31)22(8)23(9)34-16-17(2)3/h11,13-14,17,23H,1,4-8,10,12,15-16H2,2-3,9H3/b14-13-,27-25-,28-26-
• InChIKey: QRMZNMAKHOMKTB-BGCCTDPYSA-N
• XLogP: 8.79
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
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 (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (CID 143772427) is (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)OCC(C)C.

What is the InChIKey of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The InChIKey is QRMZNMAKHOMKTB-BGCCTDPYSA-N. The full InChI is InChI=1S/C28H34F4O2/c1-11-12-15-33-24(10)28(32)26(30)21(7)19(5)14-13-18(4)20(6)25(29)27(31)22(8)23(9)34-16-17(2)3/h11,13-14,17,23H,1,4-8,10,12,15-16H2,2-3,9H3/b14-13-,27-25-,28-26-.

What are the key properties of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene has a molecular weight of 478.57 g/mol, XLogP of 8.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).