tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid

C54H87O6P — CID 91282744

IUPACtert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)OC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COP(C)(=O)O
InChIInChI=1S/C29H46O3.C25H41O3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(7-2)26-31-28(30)32-29(3,4)5;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h8-9,11-12,14-15,17-18,20-21,23-24,27H,6-7,10,13,16,19,22,25-26H2,1-5H3;6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyYATDHCVDYBGTAK-ZLOQNHMFSA-N
MW863.26 g/mol
LogP16.98
Rot. Bonds33

About tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid

tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid (PubChem CID 91282744) has the molecular formula C54H87O6P and a molecular weight of 863.26 g/mol. Its IUPAC name is tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid.

Molecular Properties

Compound Nametert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid
PubChem CID91282744
Molecular FormulaC54H87O6P
Molecular Weight863.26 g/mol
Exact Mass862.62
IUPAC Nametert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)OC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COP(C)(=O)O
InChIInChI=1S/C29H46O3.C25H41O3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(7-2)26-31-28(30)32-29(3,4)5;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h8-9,11-12,14-15,17-18,20-21,23-24,27H,6-7,10,13,16,19,22,25-26H2,1-5H3;6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyYATDHCVDYBGTAK-ZLOQNHMFSA-N
XLogP16.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 516.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid with MolForge

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Related Compounds

[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] dimethyl phosphate
CID 89228265
5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid
CID 158504537
2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate
CID 135224945
[(4Z,7Z)-2,10-dimethylundeca-4,7-dien-2-yl] 2-methylpropyl carbonate
CID 135224843
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
4-ethylnon-6-en-2-one
CID 59068753
2-methylpropyl (4Z,7Z)-2-methyldeca-4,7-dienoate
CID 135224834
tert-butyl phosphonooxymethyl carbonate
CID 89472425
[(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate
CID 142700315
[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid
CID 142701086
[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 177461978
[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439393

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid?
The IUPAC name of tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid (CID 91282744) is tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid.
What is the SMILES notation for tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid?
The canonical SMILES for tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)OC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COP(C)(=O)O.
What is the InChIKey of tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid?
The InChIKey is YATDHCVDYBGTAK-ZLOQNHMFSA-N. The full InChI is InChI=1S/C29H46O3.C25H41O3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(7-2)26-31-28(30)32-29(3,4)5;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h8-9,11-12,14-15,17-18,20-21,23-24,27H,6-7,10,13,16,19,22,25-26H2,1-5H3;6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid?
tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid has a molecular weight of 863.26 g/mol, XLogP of 16.98, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid is sourced from PubChem (CID 91282744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).