dioxotitanium;hexadecane;methanol

C19H45O5Ti- — CID 174976326

IUPACdioxotitanium;hexadecane;methanol
SMILESCO.CO.CO.O=[Ti]=O.[CH2-]CCCCCCCCCCCCCCC
InChIInChI=1S/C16H33.3CH4O.2O.Ti/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;3*1-2;;;/h1,3-16H2,2H3;3*2H,1H3;;;/q-1;;;;;;
InChIKeyPWLSLUDWFGBMJV-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.89
Rot. Bonds13

About dioxotitanium;hexadecane;methanol

dioxotitanium;hexadecane;methanol (PubChem CID 174976326) has the molecular formula C19H45O5Ti- and a molecular weight of 401.43 g/mol. Its IUPAC name is dioxotitanium;hexadecane;methanol.

Molecular Properties

Compound Namedioxotitanium;hexadecane;methanol
PubChem CID174976326
Molecular FormulaC19H45O5Ti-
Molecular Weight401.43 g/mol
Exact Mass401.28
IUPAC Namedioxotitanium;hexadecane;methanol
SMILESCO.CO.CO.O=[Ti]=O.[CH2-]CCCCCCCCCCCCCCC
InChIInChI=1S/C16H33.3CH4O.2O.Ti/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;3*1-2;;;/h1,3-16H2,2H3;3*2H,1H3;;;/q-1;;;;;;
InChIKeyPWLSLUDWFGBMJV-UHFFFAOYSA-N
XLogP4.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methanol;octadecane;titanium
CID 87743640
hexane;methanol;zirconium
CID 141397985
hafnium(4+);nonane;trihydroxide
CID 172731149
nonane;zirconium(4+);trihydroxide
CID 172793707
heptadecane
CID 156905849
sodium tritriacontane
CID 150964196
lithium tridecane
CID 11321439
tetrakis(heptane);zirconium(4+)
CID 154501032
cerium;dodecane
CID 154114371
bis(octane);zinc
CID 175041964
dodecane;zirconium
CID 148549415
zinc heptane
CID 4204916

Frequently Asked Questions

What is the IUPAC name of dioxotitanium;hexadecane;methanol?
The IUPAC name of dioxotitanium;hexadecane;methanol (CID 174976326) is dioxotitanium;hexadecane;methanol.
What is the SMILES notation for dioxotitanium;hexadecane;methanol?
The canonical SMILES for dioxotitanium;hexadecane;methanol is CO.CO.CO.O=[Ti]=O.[CH2-]CCCCCCCCCCCCCCC.
What is the InChIKey of dioxotitanium;hexadecane;methanol?
The InChIKey is PWLSLUDWFGBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33.3CH4O.2O.Ti/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;3*1-2;;;/h1,3-16H2,2H3;3*2H,1H3;;;/q-1;;;;;;.
What are the key properties of dioxotitanium;hexadecane;methanol?
dioxotitanium;hexadecane;methanol has a molecular weight of 401.43 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;hexadecane;methanol is sourced from PubChem (CID 174976326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).