bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium

C114H220O9Ti — CID 156637967

IUPACbis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.O=[Ti]
InChIInChI=1S/2C57H110O4.O.Ti/c2*1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53(58)56(54(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4,61)55(60)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;;/h2*56,61H,5-52H2,1-4H3;;
InChIKeyGVKUSMZRHDXCJG-UHFFFAOYSA-N
MW1782.87 g/mol
LogP37.57
Rot. Bonds104

About bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium

bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium (PubChem CID 156637967) has the molecular formula C114H220O9Ti and a molecular weight of 1782.87 g/mol. Its IUPAC name is bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium.

Molecular Properties

Compound Namebis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
PubChem CID156637967
Molecular FormulaC114H220O9Ti
Molecular Weight1782.87 g/mol
Exact Mass1781.62
IUPAC Namebis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.O=[Ti]
InChIInChI=1S/2C57H110O4.O.Ti/c2*1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53(58)56(54(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4,61)55(60)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;;/h2*56,61H,5-52H2,1-4H3;;
InChIKeyGVKUSMZRHDXCJG-UHFFFAOYSA-N
XLogP37.57
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds104
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001782.87
LogP ≤ 537.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 18510098
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CID 103456168
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
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(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
CID 144829713
2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
CID 57134143
2-amino-2-methyloctadecan-3-one
CID 175961283

Frequently Asked Questions

What is the IUPAC name of bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium?
The IUPAC name of bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium (CID 156637967) is bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium.
What is the SMILES notation for bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium?
The canonical SMILES for bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)C(=O)CCCCCCCCCCCCCCCCC.O=[Ti].
What is the InChIKey of bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium?
The InChIKey is GVKUSMZRHDXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C57H110O4.O.Ti/c2*1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53(58)56(54(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4,61)55(60)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;;/h2*56,61H,5-52H2,1-4H3;;.
What are the key properties of bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium?
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium has a molecular weight of 1782.87 g/mol, XLogP of 37.57, 104 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium is sourced from PubChem (CID 156637967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).