diethyl propanedioate;titanium

C7H12O4Ti — CID 174779178

IUPACdiethyl propanedioate;titanium
SMILESCCOC(=O)CC(=O)OCC.[Ti]
InChIInChI=1S/C7H12O4.Ti/c1-3-10-6(8)5-7(9)11-4-2;/h3-5H2,1-2H3;
InChIKeyIOUIYKWWOQNGKH-UHFFFAOYSA-N
MW208.04 g/mol
LogP0.50
Rot. Bonds4

About diethyl propanedioate;titanium

diethyl propanedioate;titanium (PubChem CID 174779178) has the molecular formula C7H12O4Ti and a molecular weight of 208.04 g/mol. Its IUPAC name is diethyl propanedioate;titanium.

Molecular Properties

Compound Namediethyl propanedioate;titanium
PubChem CID174779178
Molecular FormulaC7H12O4Ti
Molecular Weight208.04 g/mol
Exact Mass208.02
IUPAC Namediethyl propanedioate;titanium
SMILESCCOC(=O)CC(=O)OCC.[Ti]
InChIInChI=1S/C7H12O4.Ti/c1-3-10-6(8)5-7(9)11-4-2;/h3-5H2,1-2H3;
InChIKeyIOUIYKWWOQNGKH-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;titanium?
The IUPAC name of diethyl propanedioate;titanium (CID 174779178) is diethyl propanedioate;titanium.
What is the SMILES notation for diethyl propanedioate;titanium?
The canonical SMILES for diethyl propanedioate;titanium is CCOC(=O)CC(=O)OCC.[Ti].
What is the InChIKey of diethyl propanedioate;titanium?
The InChIKey is IOUIYKWWOQNGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.Ti/c1-3-10-6(8)5-7(9)11-4-2;/h3-5H2,1-2H3;.
What are the key properties of diethyl propanedioate;titanium?
diethyl propanedioate;titanium has a molecular weight of 208.04 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;titanium is sourced from PubChem (CID 174779178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).