methanol;octadecane;titanium

C21H49O3Ti- — CID 87743640

IUPACmethanol;octadecane;titanium
SMILESCO.CO.CO.[CH2-]CCCCCCCCCCCCCCCCC.[Ti]
InChIInChI=1S/C18H37.3CH4O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2;/h1,3-18H2,2H3;3*2H,1H3;/q-1;;;;
InChIKeyJTDKVRNZVUFZBQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.90
Rot. Bonds15

About methanol;octadecane;titanium

methanol;octadecane;titanium (PubChem CID 87743640) has the molecular formula C21H49O3Ti- and a molecular weight of 397.49 g/mol. Its IUPAC name is methanol;octadecane;titanium.

Molecular Properties

Compound Namemethanol;octadecane;titanium
PubChem CID87743640
Molecular FormulaC21H49O3Ti-
Molecular Weight397.49 g/mol
Exact Mass397.32
IUPAC Namemethanol;octadecane;titanium
SMILESCO.CO.CO.[CH2-]CCCCCCCCCCCCCCCCC.[Ti]
InChIInChI=1S/C18H37.3CH4O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2;/h1,3-18H2,2H3;3*2H,1H3;/q-1;;;;
InChIKeyJTDKVRNZVUFZBQ-UHFFFAOYSA-N
XLogP5.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decane;ethanol;titanium
CID 141397996
octadecane;titanium;hydrate
CID 87575322
hexane;methanol;zirconium
CID 141397985
heptadecane
CID 156905849
cerium;dodecane
CID 154114371
bis(octane);zinc
CID 175041964
dodecane;zirconium
CID 148549415
zinc heptane
CID 4204916
tris(heptane);vanadium
CID 59340167
tetrakis(heptane);zirconium(4+)
CID 154501032
sodium tritriacontane
CID 150964196
lithium tridecane
CID 11321439

Frequently Asked Questions

What is the IUPAC name of methanol;octadecane;titanium?
The IUPAC name of methanol;octadecane;titanium (CID 87743640) is methanol;octadecane;titanium.
What is the SMILES notation for methanol;octadecane;titanium?
The canonical SMILES for methanol;octadecane;titanium is CO.CO.CO.[CH2-]CCCCCCCCCCCCCCCCC.[Ti].
What is the InChIKey of methanol;octadecane;titanium?
The InChIKey is JTDKVRNZVUFZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37.3CH4O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2;/h1,3-18H2,2H3;3*2H,1H3;/q-1;;;;.
What are the key properties of methanol;octadecane;titanium?
methanol;octadecane;titanium has a molecular weight of 397.49 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;octadecane;titanium is sourced from PubChem (CID 87743640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).