hydroxy(oxo)titanium;penta-1,3-dien-1-ol

C5H9O3Ti — CID 88634152

IUPAChydroxy(oxo)titanium;penta-1,3-dien-1-ol
SMILESCC=CC=CO.O=[Ti]O
InChIInChI=1S/C5H8O.H2O.O.Ti/c1-2-3-4-5-6;;;/h2-6H,1H3;1H2;;/q;;;+1/p-1
InChIKeyYTBHQZRGEOKNTE-UHFFFAOYSA-M
MW164.99 g/mol
LogP0.96
Rot. Bonds1

About hydroxy(oxo)titanium;penta-1,3-dien-1-ol

hydroxy(oxo)titanium;penta-1,3-dien-1-ol (PubChem CID 88634152) has the molecular formula C5H9O3Ti and a molecular weight of 164.99 g/mol. Its IUPAC name is hydroxy(oxo)titanium;penta-1,3-dien-1-ol.

Molecular Properties

Compound Namehydroxy(oxo)titanium;penta-1,3-dien-1-ol
PubChem CID88634152
Molecular FormulaC5H9O3Ti
Molecular Weight164.99 g/mol
Exact Mass165.00
IUPAC Namehydroxy(oxo)titanium;penta-1,3-dien-1-ol
SMILESCC=CC=CO.O=[Ti]O
InChIInChI=1S/C5H8O.H2O.O.Ti/c1-2-3-4-5-6;;;/h2-6H,1H3;1H2;;/q;;;+1/p-1
InChIKeyYTBHQZRGEOKNTE-UHFFFAOYSA-M
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-hexa-2,4-diene
CID 22435466
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
actinium;(E)-prop-1-en-1-ol
CID 59069824
methane;(2E,4Z,6E)-octa-2,4,6-triene
CID 176713447
ethane;(2E,4E)-hexa-2,4-diene;methane
CID 158840688
potassium;hexa-2,4-diene;hydride
CID 174550949
carbanide;deuterium monohydride;ethane;(2Z,4Z)-hexa-2,4-diene;bis(yttrium)
CID 159087607
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(E)-prop-1-en-1-ol;urea
CID 87083567
acetic acid;prop-1-en-1-ol
CID 71354158

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;penta-1,3-dien-1-ol?
The IUPAC name of hydroxy(oxo)titanium;penta-1,3-dien-1-ol (CID 88634152) is hydroxy(oxo)titanium;penta-1,3-dien-1-ol.
What is the SMILES notation for hydroxy(oxo)titanium;penta-1,3-dien-1-ol?
The canonical SMILES for hydroxy(oxo)titanium;penta-1,3-dien-1-ol is CC=CC=CO.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;penta-1,3-dien-1-ol?
The InChIKey is YTBHQZRGEOKNTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O.H2O.O.Ti/c1-2-3-4-5-6;;;/h2-6H,1H3;1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;penta-1,3-dien-1-ol?
hydroxy(oxo)titanium;penta-1,3-dien-1-ol has a molecular weight of 164.99 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;penta-1,3-dien-1-ol is sourced from PubChem (CID 88634152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).