bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)

C44H94O3Ti — CID 87176299

IUPACbis(octan-1-ol);oxotitanium(2+);bis(tetradecane)
SMILESCCCCCCCCO.CCCCCCCCO.O=[Ti+2].[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC
InChIInChI=1S/2C14H29.2C8H18O.O.Ti/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9;;/h2*1,3-14H2,2H3;2*9H,2-8H2,1H3;;/q2*-1;;;;+2
InChIKeyZIRQGRBGTHUGJA-UHFFFAOYSA-N
MW719.10 g/mol
LogP15.60
Rot. Bonds34

About bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)

bis(octan-1-ol);oxotitanium(2+);bis(tetradecane) (PubChem CID 87176299) has the molecular formula C44H94O3Ti and a molecular weight of 719.10 g/mol. Its IUPAC name is bis(octan-1-ol);oxotitanium(2+);bis(tetradecane).

Molecular Properties

Compound Namebis(octan-1-ol);oxotitanium(2+);bis(tetradecane)
PubChem CID87176299
Molecular FormulaC44H94O3Ti
Molecular Weight719.10 g/mol
Exact Mass718.67
IUPAC Namebis(octan-1-ol);oxotitanium(2+);bis(tetradecane)
SMILESCCCCCCCCO.CCCCCCCCO.O=[Ti+2].[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC
InChIInChI=1S/2C14H29.2C8H18O.O.Ti/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9;;/h2*1,3-14H2,2H3;2*9H,2-8H2,1H3;;/q2*-1;;;;+2
InChIKeyZIRQGRBGTHUGJA-UHFFFAOYSA-N
XLogP15.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 515.60
H-Bond Donors ≤ 52
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

zinc;ethane;hexane;pentan-1-ol
CID 174766850
butan-1-ol;hexane;samarium
CID 139987504
dodecan-1-ol;oxotitanium(2+);propane;tetradecan-1-ol
CID 88514551
decane;ethanol;titanium
CID 141397996
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
heptan-1-ol;nonan-1-ol
CID 160785033
heptadecane
CID 156905849
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
undecan-1-ol
CID 122455065

Frequently Asked Questions

What is the IUPAC name of bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)?
The IUPAC name of bis(octan-1-ol);oxotitanium(2+);bis(tetradecane) (CID 87176299) is bis(octan-1-ol);oxotitanium(2+);bis(tetradecane).
What is the SMILES notation for bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)?
The canonical SMILES for bis(octan-1-ol);oxotitanium(2+);bis(tetradecane) is CCCCCCCCO.CCCCCCCCO.O=[Ti+2].[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.
What is the InChIKey of bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)?
The InChIKey is ZIRQGRBGTHUGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H29.2C8H18O.O.Ti/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9;;/h2*1,3-14H2,2H3;2*9H,2-8H2,1H3;;/q2*-1;;;;+2.
What are the key properties of bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)?
bis(octan-1-ol);oxotitanium(2+);bis(tetradecane) has a molecular weight of 719.10 g/mol, XLogP of 15.60, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octan-1-ol);oxotitanium(2+);bis(tetradecane) is sourced from PubChem (CID 87176299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).