oxotitanium(2+);propane;bis(propan-2-ol)

C12H30O3Ti — CID 87058095

IUPACoxotitanium(2+);propane;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.C[CH-]C.C[CH-]C.O=[Ti+2]
InChIInChI=1S/2C3H8O.2C3H7.O.Ti/c2*1-3(2)4;2*1-3-2;;/h2*3-4H,1-2H3;2*3H,1-2H3;;/q;;2*-1;;+2
InChIKeyBEMBTQDPYVKIIS-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.11
Rot. Bonds

About oxotitanium(2+);propane;bis(propan-2-ol)

oxotitanium(2+);propane;bis(propan-2-ol) (PubChem CID 87058095) has the molecular formula C12H30O3Ti and a molecular weight of 270.24 g/mol. Its IUPAC name is oxotitanium(2+);propane;bis(propan-2-ol).

Molecular Properties

Compound Nameoxotitanium(2+);propane;bis(propan-2-ol)
PubChem CID87058095
Molecular FormulaC12H30O3Ti
Molecular Weight270.24 g/mol
Exact Mass270.17
IUPAC Nameoxotitanium(2+);propane;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.C[CH-]C.C[CH-]C.O=[Ti+2]
InChIInChI=1S/2C3H8O.2C3H7.O.Ti/c2*1-3(2)4;2*1-3-2;;/h2*3-4H,1-2H3;2*3H,1-2H3;;/q;;2*-1;;+2
InChIKeyBEMBTQDPYVKIIS-UHFFFAOYSA-N
XLogP3.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tetrakis(propan-2-ol);samarium
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CID 131857540
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Frequently Asked Questions

What is the IUPAC name of oxotitanium(2+);propane;bis(propan-2-ol)?
The IUPAC name of oxotitanium(2+);propane;bis(propan-2-ol) (CID 87058095) is oxotitanium(2+);propane;bis(propan-2-ol).
What is the SMILES notation for oxotitanium(2+);propane;bis(propan-2-ol)?
The canonical SMILES for oxotitanium(2+);propane;bis(propan-2-ol) is CC(C)O.CC(C)O.C[CH-]C.C[CH-]C.O=[Ti+2].
What is the InChIKey of oxotitanium(2+);propane;bis(propan-2-ol)?
The InChIKey is BEMBTQDPYVKIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O.2C3H7.O.Ti/c2*1-3(2)4;2*1-3-2;;/h2*3-4H,1-2H3;2*3H,1-2H3;;/q;;2*-1;;+2.
What are the key properties of oxotitanium(2+);propane;bis(propan-2-ol)?
oxotitanium(2+);propane;bis(propan-2-ol) has a molecular weight of 270.24 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxotitanium(2+);propane;bis(propan-2-ol) is sourced from PubChem (CID 87058095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).