bis(propan-2-olate);terephthalate;titanium(4+)

C14H18O6Ti — CID 158702932

IUPACbis(propan-2-olate);terephthalate;titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].O=C([O-])c1ccc(C(=O)[O-])cc1.[Ti+4]
InChIInChI=1S/C8H6O4.2C3H7O.Ti/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3(2)4;/h1-4H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyIHTQRAGDHDNQGF-UHFFFAOYSA-L
MW330.16 g/mol
LogP-2.08
Rot. Bonds2

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

bis(propan-2-olate);terephthalate;titanium(4+) (PubChem CID 158702932) has the molecular formula C14H18O6Ti and a molecular weight of 330.16 g/mol. Its IUPAC name is bis(propan-2-olate);terephthalate;titanium(4+).

Molecular Properties

Compound Namebis(propan-2-olate);terephthalate;titanium(4+)
PubChem CID158702932
Molecular FormulaC14H18O6Ti
Molecular Weight330.16 g/mol
Exact Mass330.06
IUPAC Namebis(propan-2-olate);terephthalate;titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].O=C([O-])c1ccc(C(=O)[O-])cc1.[Ti+4]
InChIInChI=1S/C8H6O4.2C3H7O.Ti/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3(2)4;/h1-4H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyIHTQRAGDHDNQGF-UHFFFAOYSA-L
XLogP-2.08
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(propan-2-olate);terephthalate;titanium(4+)?
The IUPAC name of bis(propan-2-olate);terephthalate;titanium(4+) (CID 158702932) is bis(propan-2-olate);terephthalate;titanium(4+).
What is the SMILES notation for bis(propan-2-olate);terephthalate;titanium(4+)?
The canonical SMILES for bis(propan-2-olate);terephthalate;titanium(4+) is CC(C)[O-].CC(C)[O-].O=C([O-])c1ccc(C(=O)[O-])cc1.[Ti+4].
What is the InChIKey of bis(propan-2-olate);terephthalate;titanium(4+)?
The InChIKey is IHTQRAGDHDNQGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.2C3H7O.Ti/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3(2)4;/h1-4H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;2*-1;+4/p-2.
What are the key properties of bis(propan-2-olate);terephthalate;titanium(4+)?
bis(propan-2-olate);terephthalate;titanium(4+) has a molecular weight of 330.16 g/mol, XLogP of -2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-olate);terephthalate;titanium(4+) is sourced from PubChem (CID 158702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).