octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid

C64H114O10P2 — CID 157207745

IUPACoctadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(OP(O)Oc2c(C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C64H111O7P.H3O3P/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-68-59(65)45-43-55-49-53(3)61(57(51-55)63(5,6)7)70-72(67)71-62-54(4)50-56(52-58(62)64(8,9)10)44-46-60(66)69-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2;1-4(2)3/h49-52,67H,11-48H2,1-10H3;1-3H
InChIKeyARNSUOUDOIBFHW-UHFFFAOYSA-N
MW1105.55 g/mol
LogP19.24
Rot. Bonds44

About octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid

octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid (PubChem CID 157207745) has the molecular formula C64H114O10P2 and a molecular weight of 1105.55 g/mol. Its IUPAC name is octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid.

Molecular Properties

Compound Nameoctadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid
PubChem CID157207745
Molecular FormulaC64H114O10P2
Molecular Weight1105.55 g/mol
Exact Mass1104.79
IUPAC Nameoctadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(OP(O)Oc2c(C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C64H111O7P.H3O3P/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-68-59(65)45-43-55-49-53(3)61(57(51-55)63(5,6)7)70-72(67)71-62-54(4)50-56(52-58(62)64(8,9)10)44-46-60(66)69-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2;1-4(2)3/h49-52,67H,11-48H2,1-10H3;1-3H
InChIKeyARNSUOUDOIBFHW-UHFFFAOYSA-N
XLogP19.24
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.55
LogP ≤ 519.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid with MolForge

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Related Compounds

bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
CID 87135161
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate
CID 88502519
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate
CID 54542364
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid?
The IUPAC name of 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) is octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid.
What is the SMILES notation for octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid?
The canonical SMILES for octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(OP(O)Oc2c(C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.OP(O)O.
What is the InChIKey of octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid?
The InChIKey is ARNSUOUDOIBFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H111O7P.H3O3P/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-68-59(65)45-43-55-49-53(3)61(57(51-55)63(5,6)7)70-72(67)71-62-54(4)50-56(52-58(62)64(8,9)10)44-46-60(66)69-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2;1-4(2)3/h49-52,67H,11-48H2,1-10H3;1-3H.
What are the key properties of octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid?
octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid has a molecular weight of 1105.55 g/mol, XLogP of 19.24, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid is sourced from PubChem (CID 157207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).