3-acetylhexane-2,5-dione;titanium

C8H12O3Ti — CID 87654049

IUPAC3-acetylhexane-2,5-dione;titanium
SMILESCC(=O)CC(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C8H12O3.Ti/c1-5(9)4-8(6(2)10)7(3)11;/h8H,4H2,1-3H3;
InChIKeyMVYWUCCNDUOKLY-UHFFFAOYSA-N
MW204.05 g/mol
LogP0.76
Rot. Bonds4

About 3-acetylhexane-2,5-dione;titanium

3-acetylhexane-2,5-dione;titanium (PubChem CID 87654049) has the molecular formula C8H12O3Ti and a molecular weight of 204.05 g/mol. Its IUPAC name is 3-acetylhexane-2,5-dione;titanium.

Molecular Properties

Compound Name3-acetylhexane-2,5-dione;titanium
PubChem CID87654049
Molecular FormulaC8H12O3Ti
Molecular Weight204.05 g/mol
Exact Mass204.03
IUPAC Name3-acetylhexane-2,5-dione;titanium
SMILESCC(=O)CC(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C8H12O3.Ti/c1-5(9)4-8(6(2)10)7(3)11;/h8H,4H2,1-3H3;
InChIKeyMVYWUCCNDUOKLY-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.05
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetylhexane-2,5-dione;titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13005
CID 13005
CID 32851
CID 32851
CID 73762
CID 73762
CID 73763
CID 73763
CID 138984
CID 138984
CID 78730
CID 78730
CID 538672
CID 538672
CID 3013982
CID 3013982
CID 15825654
CID 15825654
CID 170683
CID 170683
CID 13572344
CID 13572344
CID 545615
CID 545615

Frequently Asked Questions

What is the IUPAC name of 3-acetylhexane-2,5-dione;titanium?
The IUPAC name of 3-acetylhexane-2,5-dione;titanium (CID 87654049) is 3-acetylhexane-2,5-dione;titanium.
What is the SMILES notation for 3-acetylhexane-2,5-dione;titanium?
The canonical SMILES for 3-acetylhexane-2,5-dione;titanium is CC(=O)CC(C(C)=O)C(C)=O.[Ti].
What is the InChIKey of 3-acetylhexane-2,5-dione;titanium?
The InChIKey is MVYWUCCNDUOKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.Ti/c1-5(9)4-8(6(2)10)7(3)11;/h8H,4H2,1-3H3;.
What are the key properties of 3-acetylhexane-2,5-dione;titanium?
3-acetylhexane-2,5-dione;titanium has a molecular weight of 204.05 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylhexane-2,5-dione;titanium is sourced from PubChem (CID 87654049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).