ethanol;bis(octadecanoic acid);titanium

C40H84O6Ti — CID 160613538

IUPACethanol;bis(octadecanoic acid);titanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.[Ti]
InChIInChI=1S/2C18H36O2.2C2H6O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3;/h2*2-17H2,1H3,(H,19,20);2*3H,2H2,1H3;
InChIKeyZKZQODGTXIJJPM-UHFFFAOYSA-N
MW708.97 g/mol
LogP12.66
Rot. Bonds32

About ethanol;bis(octadecanoic acid);titanium

ethanol;bis(octadecanoic acid);titanium (PubChem CID 160613538) has the molecular formula C40H84O6Ti and a molecular weight of 708.97 g/mol. Its IUPAC name is ethanol;bis(octadecanoic acid);titanium.

Molecular Properties

Compound Nameethanol;bis(octadecanoic acid);titanium
PubChem CID160613538
Molecular FormulaC40H84O6Ti
Molecular Weight708.97 g/mol
Exact Mass708.57
IUPAC Nameethanol;bis(octadecanoic acid);titanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.[Ti]
InChIInChI=1S/2C18H36O2.2C2H6O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3;/h2*2-17H2,1H3,(H,19,20);2*3H,2H2,1H3;
InChIKeyZKZQODGTXIJJPM-UHFFFAOYSA-N
XLogP12.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 512.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(dodecanoic acid);ethanol;titanium
CID 160852752
ethanol;manganese;octadecanoic acid
CID 175375560
ethanol;octadecanoic acid;zirconium
CID 158025559
octadecanoic acid;titanium
CID 87082041
methanol;tris(octanoic acid);titanium
CID 160869796
octadecanoic acid;titanium;trihydrate
CID 153488689
dodecanoic acid
CID 158187269
docosanoic acid;tetradecane
CID 157248197
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(octadecanoic acid);titanium?
The IUPAC name of ethanol;bis(octadecanoic acid);titanium (CID 160613538) is ethanol;bis(octadecanoic acid);titanium.
What is the SMILES notation for ethanol;bis(octadecanoic acid);titanium?
The canonical SMILES for ethanol;bis(octadecanoic acid);titanium is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.[Ti].
What is the InChIKey of ethanol;bis(octadecanoic acid);titanium?
The InChIKey is ZKZQODGTXIJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.2C2H6O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3;/h2*2-17H2,1H3,(H,19,20);2*3H,2H2,1H3;.
What are the key properties of ethanol;bis(octadecanoic acid);titanium?
ethanol;bis(octadecanoic acid);titanium has a molecular weight of 708.97 g/mol, XLogP of 12.66, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(octadecanoic acid);titanium is sourced from PubChem (CID 160613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).