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

C14H32O5Ti — CID 88807291

IUPACpentane-2,4-dione;tris(propan-2-ol);titanium
SMILESCC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C5H8O2.3C3H8O.Ti/c1-4(6)3-5(2)7;3*1-3(2)4;/h3H2,1-2H3;3*3-4H,1-2H3;
InChIKeyCISNLOAUHJQSMM-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.71
Rot. Bonds2

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

pentane-2,4-dione;tris(propan-2-ol);titanium (PubChem CID 88807291) has the molecular formula C14H32O5Ti and a molecular weight of 328.27 g/mol. Its IUPAC name is pentane-2,4-dione;tris(propan-2-ol);titanium.

Molecular Properties

Compound Namepentane-2,4-dione;tris(propan-2-ol);titanium
PubChem CID88807291
Molecular FormulaC14H32O5Ti
Molecular Weight328.27 g/mol
Exact Mass328.17
IUPAC Namepentane-2,4-dione;tris(propan-2-ol);titanium
SMILESCC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C5H8O2.3C3H8O.Ti/c1-4(6)3-5(2)7;3*1-3(2)4;/h3H2,1-2H3;3*3-4H,1-2H3;
InChIKeyCISNLOAUHJQSMM-UHFFFAOYSA-N
XLogP1.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
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 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;tris(propan-2-ol);titanium?
The IUPAC name of pentane-2,4-dione;tris(propan-2-ol);titanium (CID 88807291) is pentane-2,4-dione;tris(propan-2-ol);titanium.
What is the SMILES notation for pentane-2,4-dione;tris(propan-2-ol);titanium?
The canonical SMILES for pentane-2,4-dione;tris(propan-2-ol);titanium is CC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of pentane-2,4-dione;tris(propan-2-ol);titanium?
The InChIKey is CISNLOAUHJQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.3C3H8O.Ti/c1-4(6)3-5(2)7;3*1-3(2)4;/h3H2,1-2H3;3*3-4H,1-2H3;.
What are the key properties of pentane-2,4-dione;tris(propan-2-ol);titanium?
pentane-2,4-dione;tris(propan-2-ol);titanium has a molecular weight of 328.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;tris(propan-2-ol);titanium is sourced from PubChem (CID 88807291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).