(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

C29H36F4O — CID 143772692

About (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 143772692) has the molecular formula C29H36F4O and a molecular weight of 476.60 g/mol. Its IUPAC name is (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
• PubChem CID: 143772692
• Molecular Formula: C29H36F4O
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.27
• IUPAC Name: (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-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)CCC(C)C
• InChI: InChI=1S/C29H36F4O/c1-11-12-17-34-25(10)29(33)28(32)24(9)21(6)16-15-20(5)23(8)27(31)26(30)22(7)19(4)14-13-18(2)3/h11,15-16,18-19H,1,5-10,12-14,17H2,2-4H3/b16-15-,27-26-,29-28-
• InChIKey: QGHNBBMBDOFDSW-RYJZKDKUSA-N
• XLogP: 9.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	9.80
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': '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-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 143772692) is (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-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)CCC(C)C.

What is the InChIKey of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

The InChIKey is QGHNBBMBDOFDSW-RYJZKDKUSA-N. The full InChI is InChI=1S/C29H36F4O/c1-11-12-17-34-25(10)29(33)28(32)24(9)21(6)16-15-20(5)23(8)27(31)26(30)22(7)19(4)14-13-18(2)3/h11,15-16,18-19H,1,5-10,12-14,17H2,2-4H3/b16-15-,27-26-,29-28-.

What are the key properties of (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?

(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene has a molecular weight of 476.60 g/mol, XLogP of 9.80, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).