ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium

C12H22O6Ti — CID 161094525

IUPACethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
SMILESCCOC(=O)CC(=O)C(OCC)(OCC)OCC.[Ti]
InChIInChI=1S/C12H22O6.Ti/c1-5-15-11(14)9-10(13)12(16-6-2,17-7-3)18-8-4;/h5-9H2,1-4H3;
InChIKeyUHPQNTYGLNBCKU-UHFFFAOYSA-N
MW310.17 g/mol
LogP1.27
Rot. Bonds10

About ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium

ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium (PubChem CID 161094525) has the molecular formula C12H22O6Ti and a molecular weight of 310.17 g/mol. Its IUPAC name is ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium.

Molecular Properties

Compound Nameethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
PubChem CID161094525
Molecular FormulaC12H22O6Ti
Molecular Weight310.17 g/mol
Exact Mass310.09
IUPAC Nameethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
SMILESCCOC(=O)CC(=O)C(OCC)(OCC)OCC.[Ti]
InChIInChI=1S/C12H22O6.Ti/c1-5-15-11(14)9-10(13)12(16-6-2,17-7-3)18-8-4;/h5-9H2,1-4H3;
InChIKeyUHPQNTYGLNBCKU-UHFFFAOYSA-N
XLogP1.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl propanedioate;titanium
CID 174779178
methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
CID 160630271
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
diethyl propanedioate;3-methylpentane
CID 174912983

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium?
The IUPAC name of ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium (CID 161094525) is ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium.
What is the SMILES notation for ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium?
The canonical SMILES for ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium is CCOC(=O)CC(=O)C(OCC)(OCC)OCC.[Ti].
What is the InChIKey of ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium?
The InChIKey is UHPQNTYGLNBCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6.Ti/c1-5-15-11(14)9-10(13)12(16-6-2,17-7-3)18-8-4;/h5-9H2,1-4H3;.
What are the key properties of ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium?
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium has a molecular weight of 310.17 g/mol, XLogP of 1.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium is sourced from PubChem (CID 161094525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).