octadecane;titanium;hydrate

C18H39OTi- — CID 87575322

IUPACoctadecane;titanium;hydrate
SMILESO.[CH2-]CCCCCCCCCCCCCCCCC.[Ti]
InChIInChI=1S/C18H37.H2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;/h1,3-18H2,2H3;1H2;/q-1;;
InChIKeyVFPYTJPJKFZUNN-UHFFFAOYSA-N
MW319.38 g/mol
LogP6.25
Rot. Bonds15

About octadecane;titanium;hydrate

octadecane;titanium;hydrate (PubChem CID 87575322) has the molecular formula C18H39OTi- and a molecular weight of 319.38 g/mol. Its IUPAC name is octadecane;titanium;hydrate.

Molecular Properties

Compound Nameoctadecane;titanium;hydrate
PubChem CID87575322
Molecular FormulaC18H39OTi-
Molecular Weight319.38 g/mol
Exact Mass319.25
IUPAC Nameoctadecane;titanium;hydrate
SMILESO.[CH2-]CCCCCCCCCCCCCCCCC.[Ti]
InChIInChI=1S/C18H37.H2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;/h1,3-18H2,2H3;1H2;/q-1;;
InChIKeyVFPYTJPJKFZUNN-UHFFFAOYSA-N
XLogP6.25
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

sodium;octane;hydrate
CID 172770600
heptadecane
CID 156905849
methanol;octadecane;titanium
CID 87743640
cerium;dodecane
CID 154114371
zinc heptane
CID 4204916
dodecane;zirconium
CID 148549415
bis(octane);zinc
CID 175041964
tris(heptane);vanadium
CID 59340167
sodium tritriacontane
CID 150964196
tetrakis(heptane);zirconium(4+)
CID 154501032
lithium tridecane
CID 11321439
lithium heptadecane
CID 12950399

Frequently Asked Questions

What is the IUPAC name of octadecane;titanium;hydrate?
The IUPAC name of octadecane;titanium;hydrate (CID 87575322) is octadecane;titanium;hydrate.
What is the SMILES notation for octadecane;titanium;hydrate?
The canonical SMILES for octadecane;titanium;hydrate is O.[CH2-]CCCCCCCCCCCCCCCCC.[Ti].
What is the InChIKey of octadecane;titanium;hydrate?
The InChIKey is VFPYTJPJKFZUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37.H2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;/h1,3-18H2,2H3;1H2;/q-1;;.
What are the key properties of octadecane;titanium;hydrate?
octadecane;titanium;hydrate has a molecular weight of 319.38 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane;titanium;hydrate is sourced from PubChem (CID 87575322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).