ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)

C18H38O7Ti — CID 175169756

IUPACethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCOC(=O)CC(C)=O.[Ti+4]
InChIInChI=1S/C6H10O3.4C3H7O.Ti/c1-3-9-6(8)4-5(2)7;4*1-3(2)4;/h3-4H2,1-2H3;4*3H,1-2H3;/q;4*-1;+4
InChIKeyKZOYXZJYXGPUCM-UHFFFAOYSA-N
MW414.36 g/mol
LogP-0.45
Rot. Bonds3

About ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)

ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+) (PubChem CID 175169756) has the molecular formula C18H38O7Ti and a molecular weight of 414.36 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Nameethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
PubChem CID175169756
Molecular FormulaC18H38O7Ti
Molecular Weight414.36 g/mol
Exact Mass414.21
IUPAC Nameethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCOC(=O)CC(C)=O.[Ti+4]
InChIInChI=1S/C6H10O3.4C3H7O.Ti/c1-3-9-6(8)4-5(2)7;4*1-3(2)4;/h3-4H2,1-2H3;4*3H,1-2H3;/q;4*-1;+4
InChIKeyKZOYXZJYXGPUCM-UHFFFAOYSA-N
XLogP-0.45
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
benzene;ethyl 3-oxobutanoate
CID 142838221
3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
CID 174627207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)?
The IUPAC name of ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+) (CID 175169756) is ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+).
What is the SMILES notation for ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)?
The canonical SMILES for ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCOC(=O)CC(C)=O.[Ti+4].
What is the InChIKey of ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)?
The InChIKey is KZOYXZJYXGPUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.4C3H7O.Ti/c1-3-9-6(8)4-5(2)7;4*1-3(2)4;/h3-4H2,1-2H3;4*3H,1-2H3;/q;4*-1;+4.
What are the key properties of ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)?
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+) has a molecular weight of 414.36 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 175169756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).