dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)

C22H44Cl2O4Ti — CID 11156044

IUPACdichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)
SMILESCC(C)(C)C(=O)CC(O)C(C)(C)C.CC(C)(C)C(=O)CC(O)C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/2C11H22O2.2ClH.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*8,12H,7H2,1-6H3;2*1H;/q;;;;+2/p-2
InChIKeyXNAURLWNECMNSD-UHFFFAOYSA-L
MW491.36 g/mol
LogP6.17
Rot. Bonds4

About dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)

dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one) (PubChem CID 11156044) has the molecular formula C22H44Cl2O4Ti and a molecular weight of 491.36 g/mol. Its IUPAC name is dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one).

Molecular Properties

Compound Namedichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)
PubChem CID11156044
Molecular FormulaC22H44Cl2O4Ti
Molecular Weight491.36 g/mol
Exact Mass490.21
IUPAC Namedichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)
SMILESCC(C)(C)C(=O)CC(O)C(C)(C)C.CC(C)(C)C(=O)CC(O)C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/2C11H22O2.2ClH.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*8,12H,7H2,1-6H3;2*1H;/q;;;;+2/p-2
InChIKeyXNAURLWNECMNSD-UHFFFAOYSA-L
XLogP6.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.36
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloctan-3-one
CID 177455114
1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one
CID 13429305
(3R)-3-hydroxy-N,N,4,4-tetramethylpentanamide
CID 13197450
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
CID 167352172
3,6,6-trimethylheptane-2,5-dione
CID 58992313
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid
CID 87569366
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)?
The IUPAC name of dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one) (CID 11156044) is dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one).
What is the SMILES notation for dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)?
The canonical SMILES for dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one) is CC(C)(C)C(=O)CC(O)C(C)(C)C.CC(C)(C)C(=O)CC(O)C(C)(C)C.Cl[Ti]Cl.
What is the InChIKey of dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)?
The InChIKey is XNAURLWNECMNSD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H22O2.2ClH.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*8,12H,7H2,1-6H3;2*1H;/q;;;;+2/p-2.
What are the key properties of dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)?
dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one) has a molecular weight of 491.36 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one) is sourced from PubChem (CID 11156044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).