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

C45H59F4NO2 — CID 146341504

IUPAC2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=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)C(C)(F)F)CC2(C)C)C(C)(C)CC(C)C1=O
InChIInChI=1S/C45H59F4NO2/c1-30(19-15-21-32(3)23-25-37-35(6)40(51)34(5)27-42(37,8)9)17-13-14-18-31(2)20-16-22-33(4)24-26-38-36(7)41(52)39(28-43(38,10)11)50-29-45(48,49)44(12,46)47/h13-26,34,39,50H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,30-17+,31-18+,32-21+,33-22+
InChIKeyOYKXTPUCGVVGPN-NILWFMSWSA-N
MW721.96 g/mol
LogP12.07
Rot. Bonds14

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

2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 146341504) has the molecular formula C45H59F4NO2 and a molecular weight of 721.96 g/mol. Its IUPAC name is 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
PubChem CID146341504
Molecular FormulaC45H59F4NO2
Molecular Weight721.96 g/mol
Exact Mass721.45
IUPAC Name2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=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)C(C)(F)F)CC2(C)C)C(C)(C)CC(C)C1=O
InChIInChI=1S/C45H59F4NO2/c1-30(19-15-21-32(3)23-25-37-35(6)40(51)34(5)27-42(37,8)9)17-13-14-18-31(2)20-16-22-33(4)24-26-38-36(7)41(52)39(28-43(38,10)11)50-29-45(48,49)44(12,46)47/h13-26,34,39,50H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,30-17+,31-18+,32-21+,33-22+
InChIKeyOYKXTPUCGVVGPN-NILWFMSWSA-N
XLogP12.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.96
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 146341504) is 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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)C(C)(F)F)CC2(C)C)C(C)(C)CC(C)C1=O.
What is the InChIKey of 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The InChIKey is OYKXTPUCGVVGPN-NILWFMSWSA-N. The full InChI is InChI=1S/C45H59F4NO2/c1-30(19-15-21-32(3)23-25-37-35(6)40(51)34(5)27-42(37,8)9)17-13-14-18-31(2)20-16-22-33(4)24-26-38-36(7)41(52)39(28-43(38,10)11)50-29-45(48,49)44(12,46)47/h13-26,34,39,50H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,30-17+,31-18+,32-21+,33-22+.
What are the key properties of 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 721.96 g/mol, XLogP of 12.07, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146341504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).