titanium;2,4,6-trioxoheptanoic acid

C7H8O5Ti — CID 174769229

IUPACtitanium;2,4,6-trioxoheptanoic acid
SMILESCC(=O)CC(=O)CC(=O)C(=O)O.[Ti]
InChIInChI=1S/C7H8O5.Ti/c1-4(8)2-5(9)3-6(10)7(11)12;/h2-3H2,1H3,(H,11,12);
InChIKeyPTJVXJJGVADHHO-UHFFFAOYSA-N
MW220.00 g/mol
LogP-0.42
Rot. Bonds5

About titanium;2,4,6-trioxoheptanoic acid

titanium;2,4,6-trioxoheptanoic acid (PubChem CID 174769229) has the molecular formula C7H8O5Ti and a molecular weight of 220.00 g/mol. Its IUPAC name is titanium;2,4,6-trioxoheptanoic acid.

Molecular Properties

Compound Nametitanium;2,4,6-trioxoheptanoic acid
PubChem CID174769229
Molecular FormulaC7H8O5Ti
Molecular Weight220.00 g/mol
Exact Mass219.99
IUPAC Nametitanium;2,4,6-trioxoheptanoic acid
SMILESCC(=O)CC(=O)CC(=O)C(=O)O.[Ti]
InChIInChI=1S/C7H8O5.Ti/c1-4(8)2-5(9)3-6(10)7(11)12;/h2-3H2,1H3,(H,11,12);
InChIKeyPTJVXJJGVADHHO-UHFFFAOYSA-N
XLogP-0.42
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.00
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze titanium;2,4,6-trioxoheptanoic acid 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

2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
bis(2,4-dioxopentanoic acid);nickel;hexahydrate
CID 166064531
undecane-2,4,6,8,10-pentone
CID 174158301
2,4,8-trioxononanoic acid
CID 89306169
CID 87196635
CID 87196635
5-dimethylstannyl-2,4-dioxopentanoic acid
CID 173195756
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997

Frequently Asked Questions

What is the IUPAC name of titanium;2,4,6-trioxoheptanoic acid?
The IUPAC name of titanium;2,4,6-trioxoheptanoic acid (CID 174769229) is titanium;2,4,6-trioxoheptanoic acid.
What is the SMILES notation for titanium;2,4,6-trioxoheptanoic acid?
The canonical SMILES for titanium;2,4,6-trioxoheptanoic acid is CC(=O)CC(=O)CC(=O)C(=O)O.[Ti].
What is the InChIKey of titanium;2,4,6-trioxoheptanoic acid?
The InChIKey is PTJVXJJGVADHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5.Ti/c1-4(8)2-5(9)3-6(10)7(11)12;/h2-3H2,1H3,(H,11,12);.
What are the key properties of titanium;2,4,6-trioxoheptanoic acid?
titanium;2,4,6-trioxoheptanoic acid has a molecular weight of 220.00 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;2,4,6-trioxoheptanoic acid is sourced from PubChem (CID 174769229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).