pentane-2,4-dione;titanium;tetrahydrate

C5H16O6Ti — CID 87923994

IUPACpentane-2,4-dione;titanium;tetrahydrate
SMILESCC(=O)CC(C)=O.O.O.O.O.[Ti]
InChIInChI=1S/C5H8O2.4H2O.Ti/c1-4(6)3-5(2)7;;;;;/h3H2,1-2H3;4*1H2;
InChIKeyYCJKDWKEDAHUFD-UHFFFAOYSA-N
MW220.04 g/mol
LogP-2.75
Rot. Bonds2

About pentane-2,4-dione;titanium;tetrahydrate

pentane-2,4-dione;titanium;tetrahydrate (PubChem CID 87923994) has the molecular formula C5H16O6Ti and a molecular weight of 220.04 g/mol. Its IUPAC name is pentane-2,4-dione;titanium;tetrahydrate.

Molecular Properties

Compound Namepentane-2,4-dione;titanium;tetrahydrate
PubChem CID87923994
Molecular FormulaC5H16O6Ti
Molecular Weight220.04 g/mol
Exact Mass220.04
IUPAC Namepentane-2,4-dione;titanium;tetrahydrate
SMILESCC(=O)CC(C)=O.O.O.O.O.[Ti]
InChIInChI=1S/C5H8O2.4H2O.Ti/c1-4(6)3-5(2)7;;;;;/h3H2,1-2H3;4*1H2;
InChIKeyYCJKDWKEDAHUFD-UHFFFAOYSA-N
XLogP-2.75
TPSA160.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cerium;pentane-2,4-dione;hydrate
CID 86734909
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371
Lithium pentane-2,4-dione
CID 86735745
alumane;pentane-2,4-dione;zirconium;trihydrate
CID 173133313
CID 87579488
CID 87579488
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione;titanium;tetrahydrate?
The IUPAC name of pentane-2,4-dione;titanium;tetrahydrate (CID 87923994) is pentane-2,4-dione;titanium;tetrahydrate.
What is the SMILES notation for pentane-2,4-dione;titanium;tetrahydrate?
The canonical SMILES for pentane-2,4-dione;titanium;tetrahydrate is CC(=O)CC(C)=O.O.O.O.O.[Ti].
What is the InChIKey of pentane-2,4-dione;titanium;tetrahydrate?
The InChIKey is YCJKDWKEDAHUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.4H2O.Ti/c1-4(6)3-5(2)7;;;;;/h3H2,1-2H3;4*1H2;.
What are the key properties of pentane-2,4-dione;titanium;tetrahydrate?
pentane-2,4-dione;titanium;tetrahydrate has a molecular weight of 220.04 g/mol, XLogP of -2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;titanium;tetrahydrate is sourced from PubChem (CID 87923994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).