pentane-2,4-dione;bis(propan-1-ol);titanium

C11H23O4Ti- — CID 174827284

IUPACpentane-2,4-dione;bis(propan-1-ol);titanium
SMILESCCCO.CCCO.[CH2-]C(=O)CC(C)=O.[Ti]
InChIInChI=1S/C5H7O2.2C3H8O.Ti/c1-4(6)3-5(2)7;2*1-2-3-4;/h1,3H2,2H3;2*4H,2-3H2,1H3;/q-1;;;
InChIKeyIPRFNPCJWWZDBA-UHFFFAOYSA-N
MW267.17 g/mol
LogP1.14
Rot. Bonds4

About pentane-2,4-dione;bis(propan-1-ol);titanium

pentane-2,4-dione;bis(propan-1-ol);titanium (PubChem CID 174827284) has the molecular formula C11H23O4Ti- and a molecular weight of 267.17 g/mol. Its IUPAC name is pentane-2,4-dione;bis(propan-1-ol);titanium.

Molecular Properties

Compound Namepentane-2,4-dione;bis(propan-1-ol);titanium
PubChem CID174827284
Molecular FormulaC11H23O4Ti-
Molecular Weight267.17 g/mol
Exact Mass267.11
IUPAC Namepentane-2,4-dione;bis(propan-1-ol);titanium
SMILESCCCO.CCCO.[CH2-]C(=O)CC(C)=O.[Ti]
InChIInChI=1S/C5H7O2.2C3H8O.Ti/c1-4(6)3-5(2)7;2*1-2-3-4;/h1,3H2,2H3;2*4H,2-3H2,1H3;/q-1;;;
InChIKeyIPRFNPCJWWZDBA-UHFFFAOYSA-N
XLogP1.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cobalt;pentane-2,4-dione;titanium
CID 174458762
cobalt(3+);tris(pentane-2,4-dione)
CID 12598445
pentane-2,4-dione;tungsten
CID 58916144
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;pentane-2,4-dione
CID 172713132
ethane;tris(propan-1-ol);titanium
CID 139825357
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
CID 159267821
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994
carbonic acid;propan-1-ol
CID 87687313
Lithium pentane-2,4-dione
CID 86735745
pentane;pentane-2,4-dione
CID 91463121

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione;bis(propan-1-ol);titanium?
The IUPAC name of pentane-2,4-dione;bis(propan-1-ol);titanium (CID 174827284) is pentane-2,4-dione;bis(propan-1-ol);titanium.
What is the SMILES notation for pentane-2,4-dione;bis(propan-1-ol);titanium?
The canonical SMILES for pentane-2,4-dione;bis(propan-1-ol);titanium is CCCO.CCCO.[CH2-]C(=O)CC(C)=O.[Ti].
What is the InChIKey of pentane-2,4-dione;bis(propan-1-ol);titanium?
The InChIKey is IPRFNPCJWWZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2.2C3H8O.Ti/c1-4(6)3-5(2)7;2*1-2-3-4;/h1,3H2,2H3;2*4H,2-3H2,1H3;/q-1;;;.
What are the key properties of pentane-2,4-dione;bis(propan-1-ol);titanium?
pentane-2,4-dione;bis(propan-1-ol);titanium has a molecular weight of 267.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;bis(propan-1-ol);titanium is sourced from PubChem (CID 174827284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).