hydroxy(oxo)titanium;octadecan-1-ol

C18H39O3Ti — CID 87137055

IUPAChydroxy(oxo)titanium;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=[Ti]O
InChIInChI=1S/C18H38O.H2O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;1H2;;/q;;;+1/p-1
InChIKeyOTJVVXNJQVPEMX-UHFFFAOYSA-M
MW351.37 g/mol
LogP5.56
Rot. Bonds16

About hydroxy(oxo)titanium;octadecan-1-ol

hydroxy(oxo)titanium;octadecan-1-ol (PubChem CID 87137055) has the molecular formula C18H39O3Ti and a molecular weight of 351.37 g/mol. Its IUPAC name is hydroxy(oxo)titanium;octadecan-1-ol.

Molecular Properties

Compound Namehydroxy(oxo)titanium;octadecan-1-ol
PubChem CID87137055
Molecular FormulaC18H39O3Ti
Molecular Weight351.37 g/mol
Exact Mass351.24
IUPAC Namehydroxy(oxo)titanium;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=[Ti]O
InChIInChI=1S/C18H38O.H2O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;1H2;;/q;;;+1/p-1
InChIKeyOTJVVXNJQVPEMX-UHFFFAOYSA-M
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioxotitanium;octadecan-1-ol
CID 174509043
undecan-1-ol
CID 122455065
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
hexane-1,6-diol;hydroxy(oxo)titanium
CID 22728262
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
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
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;octadecan-1-ol?
The IUPAC name of hydroxy(oxo)titanium;octadecan-1-ol (CID 87137055) is hydroxy(oxo)titanium;octadecan-1-ol.
What is the SMILES notation for hydroxy(oxo)titanium;octadecan-1-ol?
The canonical SMILES for hydroxy(oxo)titanium;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;octadecan-1-ol?
The InChIKey is OTJVVXNJQVPEMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O.H2O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h19H,2-18H2,1H3;1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;octadecan-1-ol?
hydroxy(oxo)titanium;octadecan-1-ol has a molecular weight of 351.37 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;octadecan-1-ol is sourced from PubChem (CID 87137055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).