ethyl 3-oxobutanoate;bis(propan-2-ol);titanium

C12H26O5Ti — CID 175003512

IUPACethyl 3-oxobutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/C6H10O3.2C3H8O.Ti/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h3-4H2,1-2H3;2*3-4H,1-2H3;
InChIKeyLWCACKVZZGTQQX-UHFFFAOYSA-N
MW298.20 g/mol
LogP1.30
Rot. Bonds3

About ethyl 3-oxobutanoate;bis(propan-2-ol);titanium

ethyl 3-oxobutanoate;bis(propan-2-ol);titanium (PubChem CID 175003512) has the molecular formula C12H26O5Ti and a molecular weight of 298.20 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;bis(propan-2-ol);titanium.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;bis(propan-2-ol);titanium
PubChem CID175003512
Molecular FormulaC12H26O5Ti
Molecular Weight298.20 g/mol
Exact Mass298.13
IUPAC Nameethyl 3-oxobutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/C6H10O3.2C3H8O.Ti/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h3-4H2,1-2H3;2*3-4H,1-2H3;
InChIKeyLWCACKVZZGTQQX-UHFFFAOYSA-N
XLogP1.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;propan-2-ol
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bis(ethyl 3-oxobutanoate);methane
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chromium(2+);ethyl 3-oxobutanoate
CID 19859999
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
CID 87566945
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CID 22483735

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;bis(propan-2-ol);titanium?
The IUPAC name of ethyl 3-oxobutanoate;bis(propan-2-ol);titanium (CID 175003512) is ethyl 3-oxobutanoate;bis(propan-2-ol);titanium.
What is the SMILES notation for ethyl 3-oxobutanoate;bis(propan-2-ol);titanium?
The canonical SMILES for ethyl 3-oxobutanoate;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CCOC(=O)CC(C)=O.[Ti].
What is the InChIKey of ethyl 3-oxobutanoate;bis(propan-2-ol);titanium?
The InChIKey is LWCACKVZZGTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.2C3H8O.Ti/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h3-4H2,1-2H3;2*3-4H,1-2H3;.
What are the key properties of ethyl 3-oxobutanoate;bis(propan-2-ol);titanium?
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium has a molecular weight of 298.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;bis(propan-2-ol);titanium is sourced from PubChem (CID 175003512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).