2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one

C44H56F6N2O2 — CID 146341515

About 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one (PubChem CID 146341515) has the molecular formula C44H56F6N2O2 and a molecular weight of 758.93 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one
• PubChem CID: 146341515
• Molecular Formula: C44H56F6N2O2
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.42
• IUPAC Name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(NCC(F)(F)F)CC2(C)C)C(C)(C)CC(NCC(F)(F)F)C1=O
• InChI: InChI=1S/C44H56F6N2O2/c1-29(17-13-19-31(3)21-23-35-33(5)39(53)37(25-41(35,7)8)51-27-43(45,46)47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(54)38(26-42(36,9)10)52-28-44(48,49)50/h11-24,37-38,51-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
• InChIKey: IKWJBFHXYXWWLF-DKLMTRRASA-N
• XLogP: 11.22
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one?

The IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one (CID 146341515) is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one.

What is the SMILES notation for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one?

The canonical SMILES for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(NCC(F)(F)F)CC2(C)C)C(C)(C)CC(NCC(F)(F)F)C1=O.

What is the InChIKey of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one?

The InChIKey is IKWJBFHXYXWWLF-DKLMTRRASA-N. The full InChI is InChI=1S/C44H56F6N2O2/c1-29(17-13-19-31(3)21-23-35-33(5)39(53)37(25-41(35,7)8)51-27-43(45,46)47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(54)38(26-42(36,9)10)52-28-44(48,49)50/h11-24,37-38,51-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+.

What are the key properties of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one?

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one has a molecular weight of 758.93 g/mol, XLogP of 11.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 146341515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).