dioxotitanium;octadecan-1-ol

C18H38O3Ti — CID 174509043

IUPACdioxotitanium;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=[Ti]=O
InChIInChI=1S/C18H38O.2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;;;
InChIKeyPJAMORKQAOICJU-UHFFFAOYSA-N
MW350.37 g/mol
LogP6.00
Rot. Bonds16

About dioxotitanium;octadecan-1-ol

dioxotitanium;octadecan-1-ol (PubChem CID 174509043) has the molecular formula C18H38O3Ti and a molecular weight of 350.37 g/mol. Its IUPAC name is dioxotitanium;octadecan-1-ol.

Molecular Properties

Compound Namedioxotitanium;octadecan-1-ol
PubChem CID174509043
Molecular FormulaC18H38O3Ti
Molecular Weight350.37 g/mol
Exact Mass350.23
IUPAC Namedioxotitanium;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=[Ti]=O
InChIInChI=1S/C18H38O.2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;;;
InChIKeyPJAMORKQAOICJU-UHFFFAOYSA-N
XLogP6.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxy(oxo)titanium;octadecan-1-ol
CID 87137055
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
hexan-1-ol;nonane
CID 175106830

Frequently Asked Questions

What is the IUPAC name of dioxotitanium;octadecan-1-ol?
The IUPAC name of dioxotitanium;octadecan-1-ol (CID 174509043) is dioxotitanium;octadecan-1-ol.
What is the SMILES notation for dioxotitanium;octadecan-1-ol?
The canonical SMILES for dioxotitanium;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.O=[Ti]=O.
What is the InChIKey of dioxotitanium;octadecan-1-ol?
The InChIKey is PJAMORKQAOICJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;;;.
What are the key properties of dioxotitanium;octadecan-1-ol?
dioxotitanium;octadecan-1-ol has a molecular weight of 350.37 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;octadecan-1-ol is sourced from PubChem (CID 174509043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).