octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate

C59H93O5P — CID 18358564

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2Oc3c(cc(C)cc3C(C)(C)C)C(C)c3cc(C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C59H93O5P/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-61-52(60)34-33-45-40-50(58(11,12)13)55(51(41-45)59(14,15)16)64-65-62-53-46(36-42(2)38-48(53)56(5,6)7)44(4)47-37-43(3)39-49(54(47)63-65)57(8,9)10/h36-41,44H,17-35H2,1-16H3
InChIKeyIDBCYMLZLYGSOZ-UHFFFAOYSA-N
MW913.36 g/mol
LogP18.46
Rot. Bonds22

About octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate (PubChem CID 18358564) has the molecular formula C59H93O5P and a molecular weight of 913.36 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
PubChem CID18358564
Molecular FormulaC59H93O5P
Molecular Weight913.36 g/mol
Exact Mass912.68
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2Oc3c(cc(C)cc3C(C)(C)C)C(C)c3cc(C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C59H93O5P/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-61-52(60)34-33-45-40-50(58(11,12)13)55(51(41-45)59(14,15)16)64-65-62-53-46(36-42(2)38-48(53)56(5,6)7)44(4)47-37-43(3)39-49(54(47)63-65)57(8,9)10/h36-41,44H,17-35H2,1-16H3
InChIKeyIDBCYMLZLYGSOZ-UHFFFAOYSA-N
XLogP18.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.36
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate with MolForge

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Related Compounds

2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
CID 70403009
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
CID 87135161
octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid
CID 157207745
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
CID 139724526
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
CID 70612367
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
CID 67944630

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate (CID 18358564) is octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2Oc3c(cc(C)cc3C(C)(C)C)C(C)c3cc(C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate?
The InChIKey is IDBCYMLZLYGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H93O5P/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-61-52(60)34-33-45-40-50(58(11,12)13)55(51(41-45)59(14,15)16)64-65-62-53-46(36-42(2)38-48(53)56(5,6)7)44(4)47-37-43(3)39-49(54(47)63-65)57(8,9)10/h36-41,44H,17-35H2,1-16H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate has a molecular weight of 913.36 g/mol, XLogP of 18.46, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 18358564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).