2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)

C13H20O4Ti — CID 101472538

IUPAC2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]Cc1ccccc1[O-].[Ti+4]
InChIInChI=1S/C7H7O2.2C3H7O.Ti/c8-5-6-3-1-2-4-7(6)9;2*1-3(2)4;/h1-4,9H,5H2;2*3H,1-2H3;/q3*-1;+4/p-1
InChIKeyPMLJZYQVKNNHOV-UHFFFAOYSA-M
MW288.17 g/mol
LogP-0.87
Rot. Bonds1

About 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)

2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 101472538) has the molecular formula C13H20O4Ti and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Name2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)
PubChem CID101472538
Molecular FormulaC13H20O4Ti
Molecular Weight288.17 g/mol
Exact Mass288.08
IUPAC Name2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]Cc1ccccc1[O-].[Ti+4]
InChIInChI=1S/C7H7O2.2C3H7O.Ti/c8-5-6-3-1-2-4-7(6)9;2*1-3(2)4;/h1-4,9H,5H2;2*3H,1-2H3;/q3*-1;+4/p-1
InChIKeyPMLJZYQVKNNHOV-UHFFFAOYSA-M
XLogP-0.87
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)?
The IUPAC name of 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+) (CID 101472538) is 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+).
What is the SMILES notation for 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)?
The canonical SMILES for 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].[O-]Cc1ccccc1[O-].[Ti+4].
What is the InChIKey of 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)?
The InChIKey is PMLJZYQVKNNHOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7O2.2C3H7O.Ti/c8-5-6-3-1-2-4-7(6)9;2*1-3(2)4;/h1-4,9H,5H2;2*3H,1-2H3;/q3*-1;+4/p-1.
What are the key properties of 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+)?
2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 288.17 g/mol, XLogP of -0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxidomethyl)phenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 101472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).