dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate

C58H99O7P — CID 88502519

IUPACdodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1cc(C(C)CC)c(OP(O)Oc2c(C(C)CC)cc(CCC(=O)OCCCCCCCCCCCC)cc2C(C)CC)c(C(C)CC)c1
InChIInChI=1S/C58H99O7P/c1-11-17-19-21-23-25-27-29-31-33-39-62-55(59)37-35-49-41-51(45(7)13-3)57(52(42-49)46(8)14-4)64-66(61)65-58-53(47(9)15-5)43-50(44-54(58)48(10)16-6)36-38-56(60)63-40-34-32-30-28-26-24-22-20-18-12-2/h41-48,61H,11-40H2,1-10H3
InChIKeyUAJBCWFJKWMDIA-UHFFFAOYSA-N
MW939.40 g/mol
LogP18.21
Rot. Bonds40

About dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate

dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate (PubChem CID 88502519) has the molecular formula C58H99O7P and a molecular weight of 939.40 g/mol. Its IUPAC name is dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate.

Molecular Properties

Compound Namedodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate
PubChem CID88502519
Molecular FormulaC58H99O7P
Molecular Weight939.40 g/mol
Exact Mass938.71
IUPAC Namedodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1cc(C(C)CC)c(OP(O)Oc2c(C(C)CC)cc(CCC(=O)OCCCCCCCCCCCC)cc2C(C)CC)c(C(C)CC)c1
InChIInChI=1S/C58H99O7P/c1-11-17-19-21-23-25-27-29-31-33-39-62-55(59)37-35-49-41-51(45(7)13-3)57(52(42-49)46(8)14-4)64-66(61)65-58-53(47(9)15-5)43-50(44-54(58)48(10)16-6)36-38-56(60)63-40-34-32-30-28-26-24-22-20-18-12-2/h41-48,61H,11-40H2,1-10H3
InChIKeyUAJBCWFJKWMDIA-UHFFFAOYSA-N
XLogP18.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.40
LogP ≤ 518.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate with MolForge

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Related Compounds

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
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
pentadecyl butanoate
CID 560582
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate?
The IUPAC name of 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) is dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate.
What is the SMILES notation for dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate?
The canonical SMILES for dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate is CCCCCCCCCCCCOC(=O)CCc1cc(C(C)CC)c(OP(O)Oc2c(C(C)CC)cc(CCC(=O)OCCCCCCCCCCCC)cc2C(C)CC)c(C(C)CC)c1.
What is the InChIKey of dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate?
The InChIKey is UAJBCWFJKWMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H99O7P/c1-11-17-19-21-23-25-27-29-31-33-39-62-55(59)37-35-49-41-51(45(7)13-3)57(52(42-49)46(8)14-4)64-66(61)65-58-53(47(9)15-5)43-50(44-54(58)48(10)16-6)36-38-56(60)63-40-34-32-30-28-26-24-22-20-18-12-2/h41-48,61H,11-40H2,1-10H3.
What are the key properties of dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate?
dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate has a molecular weight of 939.40 g/mol, XLogP of 18.21, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[3,5-di(butan-2-yl)-4-[[2,6-di(butan-2-yl)-4-(3-dodecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxyphenyl]propanoate is sourced from PubChem (CID 88502519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).