bis(pentane-2,4-dione);propan-2-ol;titanium

C13H24O5Ti — CID 175367620

IUPACbis(pentane-2,4-dione);propan-2-ol;titanium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.[Ti]
InChIInChI=1S/2C5H8O2.C3H8O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;/h2*3H2,1-2H3;3-4H,1-2H3;
InChIKeyLCDAMYHRDBXQMW-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.49
Rot. Bonds4

About bis(pentane-2,4-dione);propan-2-ol;titanium

bis(pentane-2,4-dione);propan-2-ol;titanium (PubChem CID 175367620) has the molecular formula C13H24O5Ti and a molecular weight of 308.20 g/mol. Its IUPAC name is bis(pentane-2,4-dione);propan-2-ol;titanium.

Molecular Properties

Compound Namebis(pentane-2,4-dione);propan-2-ol;titanium
PubChem CID175367620
Molecular FormulaC13H24O5Ti
Molecular Weight308.20 g/mol
Exact Mass308.11
IUPAC Namebis(pentane-2,4-dione);propan-2-ol;titanium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.[Ti]
InChIInChI=1S/2C5H8O2.C3H8O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;/h2*3H2,1-2H3;3-4H,1-2H3;
InChIKeyLCDAMYHRDBXQMW-UHFFFAOYSA-N
XLogP1.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994
Lithium pentane-2,4-dione
CID 86735745
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
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

Frequently Asked Questions

What is the IUPAC name of bis(pentane-2,4-dione);propan-2-ol;titanium?
The IUPAC name of bis(pentane-2,4-dione);propan-2-ol;titanium (CID 175367620) is bis(pentane-2,4-dione);propan-2-ol;titanium.
What is the SMILES notation for bis(pentane-2,4-dione);propan-2-ol;titanium?
The canonical SMILES for bis(pentane-2,4-dione);propan-2-ol;titanium is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.[Ti].
What is the InChIKey of bis(pentane-2,4-dione);propan-2-ol;titanium?
The InChIKey is LCDAMYHRDBXQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.C3H8O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;/h2*3H2,1-2H3;3-4H,1-2H3;.
What are the key properties of bis(pentane-2,4-dione);propan-2-ol;titanium?
bis(pentane-2,4-dione);propan-2-ol;titanium has a molecular weight of 308.20 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentane-2,4-dione);propan-2-ol;titanium is sourced from PubChem (CID 175367620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).