19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid

C75H134O12P2 — CID 54282100

IUPAC19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid
SMILESCCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)c(CCCCCCCCCCCCCCCCCCC(=O)O)c2C(C)(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C75H134O12P2/c1-15-58-53-62(71(3,4)5)66(67(73(9,10)11)60(58)49-45-41-37-33-29-25-21-17-19-23-27-31-35-39-43-47-51-64(77)78)70(75(55-76,56-85-88(81)82)57-86-89(83)84)87-69-63(72(6,7)8)54-59(16-2)61(68(69)74(12,13)14)50-46-42-38-34-30-26-22-18-20-24-28-32-36-40-44-48-52-65(79)80/h53-54,70,76,81-84H,15-52,55-57H2,1-14H3,(H,77,78)(H,79,80)
InChIKeyRRMQDIWEFIVHNA-UHFFFAOYSA-N
MW1289.83 g/mol
LogP21.07
Rot. Bonds51

About 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid

19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid (PubChem CID 54282100) has the molecular formula C75H134O12P2 and a molecular weight of 1289.83 g/mol. Its IUPAC name is 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid.

Molecular Properties

Compound Name19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid
PubChem CID54282100
Molecular FormulaC75H134O12P2
Molecular Weight1289.83 g/mol
Exact Mass1288.94
IUPAC Name19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid
SMILESCCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)c(CCCCCCCCCCCCCCCCCCC(=O)O)c2C(C)(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C75H134O12P2/c1-15-58-53-62(71(3,4)5)66(67(73(9,10)11)60(58)49-45-41-37-33-29-25-21-17-19-23-27-31-35-39-43-47-51-64(77)78)70(75(55-76,56-85-88(81)82)57-86-89(83)84)87-69-63(72(6,7)8)54-59(16-2)61(68(69)74(12,13)14)50-46-42-38-34-30-26-22-18-20-24-28-32-36-40-44-48-52-65(79)80/h53-54,70,76,81-84H,15-52,55-57H2,1-14H3,(H,77,78)(H,79,80)
InChIKeyRRMQDIWEFIVHNA-UHFFFAOYSA-N
XLogP21.07
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.83
LogP ≤ 521.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid?
The IUPAC name of 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid (CID 54282100) is 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid.
What is the SMILES notation for 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid?
The canonical SMILES for 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid is CCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)c(CCCCCCCCCCCCCCCCCCC(=O)O)c2C(C)(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid?
The InChIKey is RRMQDIWEFIVHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H134O12P2/c1-15-58-53-62(71(3,4)5)66(67(73(9,10)11)60(58)49-45-41-37-33-29-25-21-17-19-23-27-31-35-39-43-47-51-64(77)78)70(75(55-76,56-85-88(81)82)57-86-89(83)84)87-69-63(72(6,7)8)54-59(16-2)61(68(69)74(12,13)14)50-46-42-38-34-30-26-22-18-20-24-28-32-36-40-44-48-52-65(79)80/h53-54,70,76,81-84H,15-52,55-57H2,1-14H3,(H,77,78)(H,79,80).
What are the key properties of 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid?
19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid has a molecular weight of 1289.83 g/mol, XLogP of 21.07, 51 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid is sourced from PubChem (CID 54282100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).