tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))

C52H92O28Ti3 — CID 173319991

IUPACtetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))
SMILESCC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C10H18O6.4C3H7O.3Ti/c4*1-5(2)15-7(9(11)12)8(10(13)14)16-6(3)4;4*1-3(2)4;;;/h4*5-8H,1-4H3,(H,11,12)(H,13,14);4*3H,1-2H3;;;/q;;;;4*-1;3*+4/p-8
InChIKeySTFACTYZZOHLEW-UHFFFAOYSA-F
MW1308.88 g/mol
LogP-8.69
Rot. Bonds28

About tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))

tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)) (PubChem CID 173319991) has the molecular formula C52H92O28Ti3 and a molecular weight of 1308.88 g/mol. Its IUPAC name is tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)).

Molecular Properties

Compound Nametetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))
PubChem CID173319991
Molecular FormulaC52H92O28Ti3
Molecular Weight1308.88 g/mol
Exact Mass1308.42
IUPAC Nametetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))
SMILESCC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C10H18O6.4C3H7O.3Ti/c4*1-5(2)15-7(9(11)12)8(10(13)14)16-6(3)4;4*1-3(2)4;;;/h4*5-8H,1-4H3,(H,11,12)(H,13,14);4*3H,1-2H3;;;/q;;;;4*-1;3*+4/p-8
InChIKeySTFACTYZZOHLEW-UHFFFAOYSA-F
XLogP-8.69
TPSA487.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.88
LogP ≤ 5-8.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Related Compounds

(2S,3S)-2,3-di(propan-2-yloxy)butanedioate
CID 91756441
diazanium;propan-2-olate;acetate
CID 141066617
tris(2-aminoacetate);propan-2-olate;titanium(4+)
CID 138401384
calcium bis(2-methylpropanoate)
CID 102602609
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
dilithium bis(2-methylpropanoate)
CID 86626069
carbonic acid;2-propan-2-yloxypropane
CID 158018053
dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
CID 175606848
sodium 3-hydroxy-2-methoxybutanoate
CID 73426627
disodium;bis(2-hydroxypropanoate);bis(2-oxidopropanoate);titanium(4+)
CID 173236191
lithium;sodium;2-methylpropanoate;propanoate
CID 22366595

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))?
The IUPAC name of tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)) (CID 173319991) is tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)).
What is the SMILES notation for tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))?
The canonical SMILES for tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)) is CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)OC(C(=O)[O-])C(OC(C)C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))?
The InChIKey is STFACTYZZOHLEW-UHFFFAOYSA-F. The full InChI is InChI=1S/4C10H18O6.4C3H7O.3Ti/c4*1-5(2)15-7(9(11)12)8(10(13)14)16-6(3)4;4*1-3(2)4;;;/h4*5-8H,1-4H3,(H,11,12)(H,13,14);4*3H,1-2H3;;;/q;;;;4*-1;3*+4/p-8.
What are the key properties of tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))?
tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)) has a molecular weight of 1308.88 g/mol, XLogP of -8.69, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+)) is sourced from PubChem (CID 173319991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).