bis(3-methylbutanoate);propan-2-olate;titanium(3+)

C13H25O5Ti — CID 175820867

IUPACbis(3-methylbutanoate);propan-2-olate;titanium(3+)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)[O-].[Ti+3]
InChIInChI=1S/2C5H10O2.C3H7O.Ti/c2*1-4(2)3-5(6)7;1-3(2)4;/h2*4H,3H2,1-2H3,(H,6,7);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyPHCNDPMKJAXXIB-UHFFFAOYSA-L
MW309.21 g/mol
LogP-0.68
Rot. Bonds4

About bis(3-methylbutanoate);propan-2-olate;titanium(3+)

bis(3-methylbutanoate);propan-2-olate;titanium(3+) (PubChem CID 175820867) has the molecular formula C13H25O5Ti and a molecular weight of 309.21 g/mol. Its IUPAC name is bis(3-methylbutanoate);propan-2-olate;titanium(3+).

Molecular Properties

Compound Namebis(3-methylbutanoate);propan-2-olate;titanium(3+)
PubChem CID175820867
Molecular FormulaC13H25O5Ti
Molecular Weight309.21 g/mol
Exact Mass309.12
IUPAC Namebis(3-methylbutanoate);propan-2-olate;titanium(3+)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)[O-].[Ti+3]
InChIInChI=1S/2C5H10O2.C3H7O.Ti/c2*1-4(2)3-5(6)7;1-3(2)4;/h2*4H,3H2,1-2H3,(H,6,7);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyPHCNDPMKJAXXIB-UHFFFAOYSA-L
XLogP-0.68
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
diazanium;propan-2-olate;acetate
CID 141066617
3-methylbutanoate;toluene
CID 19842073
3-methylbutanoate benzoate
CID 22761912
disodium bis(3-hydroxybutanoate)
CID 140970617
tris(2-aminoacetate);propan-2-olate;titanium(4+)
CID 138401384
potassium (3R)-3-hydroxybutanoate
CID 23704427
calcium 4-methyl-2-oxopentanoate
CID 3016698
2,8-dimethylnonane-4,5,6-trione
CID 141143930
(3S)-3-azaniumyl-5-methylhexanoate
CID 6934241
sodium 6-methyl-4-oxoheptanoate
CID 140787939

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutanoate);propan-2-olate;titanium(3+)?
The IUPAC name of bis(3-methylbutanoate);propan-2-olate;titanium(3+) (CID 175820867) is bis(3-methylbutanoate);propan-2-olate;titanium(3+).
What is the SMILES notation for bis(3-methylbutanoate);propan-2-olate;titanium(3+)?
The canonical SMILES for bis(3-methylbutanoate);propan-2-olate;titanium(3+) is CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)[O-].[Ti+3].
What is the InChIKey of bis(3-methylbutanoate);propan-2-olate;titanium(3+)?
The InChIKey is PHCNDPMKJAXXIB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10O2.C3H7O.Ti/c2*1-4(2)3-5(6)7;1-3(2)4;/h2*4H,3H2,1-2H3,(H,6,7);3H,1-2H3;/q;;-1;+3/p-2.
What are the key properties of bis(3-methylbutanoate);propan-2-olate;titanium(3+)?
bis(3-methylbutanoate);propan-2-olate;titanium(3+) has a molecular weight of 309.21 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutanoate);propan-2-olate;titanium(3+) is sourced from PubChem (CID 175820867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).