(2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene

C29H43FS — CID 145203830

About (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene

(2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene (PubChem CID 145203830) has the molecular formula C29H43FS and a molecular weight of 442.73 g/mol. Its IUPAC name is (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene.

Molecular Properties

• Compound Name: (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene
• PubChem CID: 145203830
• Molecular Formula: C29H43FS
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.31
• IUPAC Name: (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene
• SMILES: C=C(F)/C=C\C(=C)C(C)CCC(C)C(C)CCC(C)C(=C)/C=c1/sc(CCC)cc1=C
• InChI: InChI=1S/C29H43FS/c1-10-11-28-18-26(8)29(31-28)19-25(7)24(6)15-14-21(3)20(2)12-13-22(4)23(5)16-17-27(9)30/h16-22,24H,5,7-15H2,1-4,6H3/b17-16-,29-19+
• InChIKey: ZDCBHRRRMDOUCR-ZHIBVHQTSA-N
• XLogP: 8.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene?

The IUPAC name of (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene (CID 145203830) is (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene.

What is the SMILES notation for (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene?

The canonical SMILES for (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene is C=C(F)/C=C\C(=C)C(C)CCC(C)C(C)CCC(C)C(=C)/C=c1/sc(CCC)cc1=C.

What is the InChIKey of (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene?

The InChIKey is ZDCBHRRRMDOUCR-ZHIBVHQTSA-N. The full InChI is InChI=1S/C29H43FS/c1-10-11-28-18-26(8)29(31-28)19-25(7)24(6)15-14-21(3)20(2)12-13-22(4)23(5)16-17-27(9)30/h16-22,24H,5,7-15H2,1-4,6H3/b17-16-,29-19+.

What are the key properties of (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene?

(2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene has a molecular weight of 442.73 g/mol, XLogP of 8.15, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene is sourced from PubChem (CID 145203830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).