ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium

C18H40O6Ti — CID 22483735

IUPACethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/C6H10O3.3C4H10O.Ti/c1-3-9-6(8)4-5(2)7;3*1-4(2,3)5;/h3-4H2,1-2H3;3*5H,1-3H3;
InChIKeyHQUGBYXDHJLJLV-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium

ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium (PubChem CID 22483735) has the molecular formula C18H40O6Ti and a molecular weight of 400.38 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
PubChem CID22483735
Molecular FormulaC18H40O6Ti
Molecular Weight400.38 g/mol
Exact Mass400.23
IUPAC Nameethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/C6H10O3.3C4H10O.Ti/c1-3-9-6(8)4-5(2)7;3*1-4(2,3)5;/h3-4H2,1-2H3;3*5H,1-3H3;
InChIKeyHQUGBYXDHJLJLV-UHFFFAOYSA-N
XLogP2.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174817830
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
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CID 173023205
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CID 142838221
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CID 22178912

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium?
The IUPAC name of ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium (CID 22483735) is ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium.
What is the SMILES notation for ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium?
The canonical SMILES for ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium is CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CCOC(=O)CC(C)=O.[Ti].
What is the InChIKey of ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium?
The InChIKey is HQUGBYXDHJLJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.3C4H10O.Ti/c1-3-9-6(8)4-5(2)7;3*1-4(2,3)5;/h3-4H2,1-2H3;3*5H,1-3H3;.
What are the key properties of ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium?
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium has a molecular weight of 400.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium is sourced from PubChem (CID 22483735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).