dioxotitanium;bis(ethyl 3-oxobutanoate);propane

C15H28O8Ti — CID 22178912

IUPACdioxotitanium;bis(ethyl 3-oxobutanoate);propane
SMILESCCC.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.O=[Ti]=O
InChIInChI=1S/2C6H10O3.C3H8.2O.Ti/c2*1-3-9-6(8)4-5(2)7;1-3-2;;;/h2*3-4H2,1-2H3;3H2,1-2H3;;;
InChIKeyAMXFHKHGEQJTDH-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.23
Rot. Bonds6

About dioxotitanium;bis(ethyl 3-oxobutanoate);propane

dioxotitanium;bis(ethyl 3-oxobutanoate);propane (PubChem CID 22178912) has the molecular formula C15H28O8Ti and a molecular weight of 384.25 g/mol. Its IUPAC name is dioxotitanium;bis(ethyl 3-oxobutanoate);propane.

Molecular Properties

Compound Namedioxotitanium;bis(ethyl 3-oxobutanoate);propane
PubChem CID22178912
Molecular FormulaC15H28O8Ti
Molecular Weight384.25 g/mol
Exact Mass384.13
IUPAC Namedioxotitanium;bis(ethyl 3-oxobutanoate);propane
SMILESCCC.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.O=[Ti]=O
InChIInChI=1S/2C6H10O3.C3H8.2O.Ti/c2*1-3-9-6(8)4-5(2)7;1-3-2;;;/h2*3-4H2,1-2H3;3H2,1-2H3;;;
InChIKeyAMXFHKHGEQJTDH-UHFFFAOYSA-N
XLogP2.23
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dioxotitanium;bis(ethyl 3-oxobutanoate);propane?
The IUPAC name of dioxotitanium;bis(ethyl 3-oxobutanoate);propane (CID 22178912) is dioxotitanium;bis(ethyl 3-oxobutanoate);propane.
What is the SMILES notation for dioxotitanium;bis(ethyl 3-oxobutanoate);propane?
The canonical SMILES for dioxotitanium;bis(ethyl 3-oxobutanoate);propane is CCC.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.O=[Ti]=O.
What is the InChIKey of dioxotitanium;bis(ethyl 3-oxobutanoate);propane?
The InChIKey is AMXFHKHGEQJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.C3H8.2O.Ti/c2*1-3-9-6(8)4-5(2)7;1-3-2;;;/h2*3-4H2,1-2H3;3H2,1-2H3;;;.
What are the key properties of dioxotitanium;bis(ethyl 3-oxobutanoate);propane?
dioxotitanium;bis(ethyl 3-oxobutanoate);propane has a molecular weight of 384.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;bis(ethyl 3-oxobutanoate);propane is sourced from PubChem (CID 22178912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).