dihydroxy(oxo)titanium;penta-1,3-diene

C5H10O3Ti — CID 88747571

IUPACdihydroxy(oxo)titanium;penta-1,3-diene
SMILESC=CC=CC.O=[Ti](O)O
InChIInChI=1S/C5H8.2H2O.O.Ti/c1-3-5-4-2;;;;/h3-5H,1H2,2H3;2*1H2;;/q;;;;+2/p-2
InChIKeyRSGUZJXMIUDCPT-UHFFFAOYSA-L
MW166.00 g/mol
LogP0.51
Rot. Bonds1

About dihydroxy(oxo)titanium;penta-1,3-diene

dihydroxy(oxo)titanium;penta-1,3-diene (PubChem CID 88747571) has the molecular formula C5H10O3Ti and a molecular weight of 166.00 g/mol. Its IUPAC name is dihydroxy(oxo)titanium;penta-1,3-diene.

Molecular Properties

Compound Namedihydroxy(oxo)titanium;penta-1,3-diene
PubChem CID88747571
Molecular FormulaC5H10O3Ti
Molecular Weight166.00 g/mol
Exact Mass166.01
IUPAC Namedihydroxy(oxo)titanium;penta-1,3-diene
SMILESC=CC=CC.O=[Ti](O)O
InChIInChI=1S/C5H8.2H2O.O.Ti/c1-3-5-4-2;;;;/h3-5H,1H2,2H3;2*1H2;;/q;;;;+2/p-2
InChIKeyRSGUZJXMIUDCPT-UHFFFAOYSA-L
XLogP0.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.00
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-penta-1,3-diene
CID 71777643
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
2-methylbut-2-ene;(3E)-penta-1,3-diene
CID 6441481
acetyl chloride;penta-1,3-diene
CID 175604931
methylsilane;penta-1,3-diene
CID 157171521
penta-1,3-diene;zirconium(2+);dichloride
CID 172770091
acetaldehyde;ethane;ethene;(3Z)-penta-1,3-diene
CID 143978437
carbanide;penta-1,3-diene;titanium(4+);trifluoride
CID 161466579
methane;(3E)-penta-1,3-diene;propane
CID 143129609
ethane;penta-1,3-diene;propane
CID 143367111
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)titanium;penta-1,3-diene?
The IUPAC name of dihydroxy(oxo)titanium;penta-1,3-diene (CID 88747571) is dihydroxy(oxo)titanium;penta-1,3-diene.
What is the SMILES notation for dihydroxy(oxo)titanium;penta-1,3-diene?
The canonical SMILES for dihydroxy(oxo)titanium;penta-1,3-diene is C=CC=CC.O=[Ti](O)O.
What is the InChIKey of dihydroxy(oxo)titanium;penta-1,3-diene?
The InChIKey is RSGUZJXMIUDCPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8.2H2O.O.Ti/c1-3-5-4-2;;;;/h3-5H,1H2,2H3;2*1H2;;/q;;;;+2/p-2.
What are the key properties of dihydroxy(oxo)titanium;penta-1,3-diene?
dihydroxy(oxo)titanium;penta-1,3-diene has a molecular weight of 166.00 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)titanium;penta-1,3-diene is sourced from PubChem (CID 88747571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).