2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide

C35H56F3NO — CID 140918477

IUPAC2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C35H56F3NO/c1-28(2)16-11-19-31(5)22-12-20-29(3)17-9-10-18-30(4)21-13-23-32(6)24-14-25-33(7)26-15-27-39(8)34(40)35(36,37)38/h16-18,22-23,25H,9-15,19-21,24,26-27H2,1-8H3/b29-17+,30-18+,31-22+,32-23+,33-25+
InChIKeySPLPJAWBAWCJDY-LZRZEKPOSA-N
MW563.83 g/mol
LogP11.39
Rot. Bonds19

About 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide

2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide (PubChem CID 140918477) has the molecular formula C35H56F3NO and a molecular weight of 563.83 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide
PubChem CID140918477
Molecular FormulaC35H56F3NO
Molecular Weight563.83 g/mol
Exact Mass563.43
IUPAC Name2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C35H56F3NO/c1-28(2)16-11-19-31(5)22-12-20-29(3)17-9-10-18-30(4)21-13-23-32(6)24-14-25-33(7)26-15-27-39(8)34(40)35(36,37)38/h16-18,22-23,25H,9-15,19-21,24,26-27H2,1-8H3/b29-17+,30-18+,31-22+,32-23+,33-25+
InChIKeySPLPJAWBAWCJDY-LZRZEKPOSA-N
XLogP11.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide (CID 140918477) is 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCN(C)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide?
The InChIKey is SPLPJAWBAWCJDY-LZRZEKPOSA-N. The full InChI is InChI=1S/C35H56F3NO/c1-28(2)16-11-19-31(5)22-12-20-29(3)17-9-10-18-30(4)21-13-23-32(6)24-14-25-33(7)26-15-27-39(8)34(40)35(36,37)38/h16-18,22-23,25H,9-15,19-21,24,26-27H2,1-8H3/b29-17+,30-18+,31-22+,32-23+,33-25+.
What are the key properties of 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide?
2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide has a molecular weight of 563.83 g/mol, XLogP of 11.39, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]-N-methylacetamide is sourced from PubChem (CID 140918477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).