[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid

C59H101F3NO10P — CID 163285573

IUPAC[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCCCCCCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C57H100NO8P.C2HF3O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-39-55(59)63-48-53(66-56(60)40-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-65-67(61,62)64-47-46-58-45-43-51(4)37-34-36-50(3)41-42-54-52(5)38-35-44-57(54,6)7;3-2(4,5)1(6)7/h34,36-37,41-43,45,53H,8-33,35,38-40,44,46-49H2,1-7H3,(H,61,62);(H,6,7)/b37-34+,42-41+,50-36+,51-43+,58-45+;
InChIKeyLOWUWRMQXQBVGB-QYDKCEAUSA-N
MW1072.42 g/mol
LogP17.77
Rot. Bonds43

About [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid

[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid (PubChem CID 163285573) has the molecular formula C59H101F3NO10P and a molecular weight of 1072.42 g/mol. Its IUPAC name is [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid
PubChem CID163285573
Molecular FormulaC59H101F3NO10P
Molecular Weight1072.42 g/mol
Exact Mass1071.71
IUPAC Name[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCCCCCCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C57H100NO8P.C2HF3O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-39-55(59)63-48-53(66-56(60)40-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-65-67(61,62)64-47-46-58-45-43-51(4)37-34-36-50(3)41-42-54-52(5)38-35-44-57(54,6)7;3-2(4,5)1(6)7/h34,36-37,41-43,45,53H,8-33,35,38-40,44,46-49H2,1-7H3,(H,61,62);(H,6,7)/b37-34+,42-41+,50-36+,51-43+,58-45+;
InChIKeyLOWUWRMQXQBVGB-QYDKCEAUSA-N
XLogP17.77
TPSA158.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.42
LogP ≤ 517.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123400374
[1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium
CID 123659492
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
CID 20839442
3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
CID 72799129
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
CID 175595647
[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
CID 102321070
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788
2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102496568
4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate
CID 102084845
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] octadecanoate
CID 42627604

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid (CID 163285573) is [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCCCCCCCCCC.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid?
The InChIKey is LOWUWRMQXQBVGB-QYDKCEAUSA-N. The full InChI is InChI=1S/C57H100NO8P.C2HF3O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-39-55(59)63-48-53(66-56(60)40-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-65-67(61,62)64-47-46-58-45-43-51(4)37-34-36-50(3)41-42-54-52(5)38-35-44-57(54,6)7;3-2(4,5)1(6)7/h34,36-37,41-43,45,53H,8-33,35,38-40,44,46-49H2,1-7H3,(H,61,62);(H,6,7)/b37-34+,42-41+,50-36+,51-43+,58-45+;.
What are the key properties of [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid?
[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1072.42 g/mol, XLogP of 17.77, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163285573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).