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

C13H26O5Ti — CID 159267821

IUPAC3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
SMILESCC(=O)C(C(C)=O)C(C)=O.CCCO.CCCO.[Ti]
InChIInChI=1S/C7H10O3.2C3H8O.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-2-3-4;/h7H,1-3H3;2*4H,2-3H2,1H3;
InChIKeyRBWRMVBEBAROOE-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.14
Rot. Bonds5

About 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium

3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium (PubChem CID 159267821) has the molecular formula C13H26O5Ti and a molecular weight of 310.21 g/mol. Its IUPAC name is 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium.

Molecular Properties

Compound Name3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
PubChem CID159267821
Molecular FormulaC13H26O5Ti
Molecular Weight310.21 g/mol
Exact Mass310.13
IUPAC Name3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
SMILESCC(=O)C(C(C)=O)C(C)=O.CCCO.CCCO.[Ti]
InChIInChI=1S/C7H10O3.2C3H8O.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-2-3-4;/h7H,1-3H3;2*4H,2-3H2,1H3;
InChIKeyRBWRMVBEBAROOE-UHFFFAOYSA-N
XLogP1.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetylpentane-2,4-dione;hafnium
CID 87389102
carbonic acid;propan-1-ol
CID 87687313
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CID 87932046
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
1,2-dichloroethane;propan-1-ol;propan-2-one
CID 88821608
ethane;tris(propan-1-ol);titanium
CID 139825357
pentane-2,4-dione;bis(propan-1-ol);titanium
CID 174827284
3-acetylpentane-2,4-dione;propane;titanium(2+)
CID 87128903
bis(propan-1-ol);yttrium
CID 20652670
phosphane;tris(propan-1-ol)
CID 172777513
propan-1-ol;hydroiodide
CID 126649388
propan-1-ol;sulfanide
CID 19710776

Frequently Asked Questions

What is the IUPAC name of 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium?
The IUPAC name of 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium (CID 159267821) is 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium.
What is the SMILES notation for 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium?
The canonical SMILES for 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium is CC(=O)C(C(C)=O)C(C)=O.CCCO.CCCO.[Ti].
What is the InChIKey of 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium?
The InChIKey is RBWRMVBEBAROOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.2C3H8O.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-2-3-4;/h7H,1-3H3;2*4H,2-3H2,1H3;.
What are the key properties of 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium?
3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium has a molecular weight of 310.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium is sourced from PubChem (CID 159267821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).