tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)

C56H100O20Ti — CID 172997724

IUPACtetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)
SMILESCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.[Ti+4]
InChIInChI=1S/4C14H26O5.Ti/c4*1-5-9-18-11(13(16)17)12(15)14(7-3,8-4)19-10-6-2;/h4*11H,5-10H2,1-4H3,(H,16,17);/q;;;;+4/p-4
InChIKeyFTKMLEOYFBGJNU-UHFFFAOYSA-J
MW1141.26 g/mol
LogP4.34
Rot. Bonds44

About tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)

tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+) (PubChem CID 172997724) has the molecular formula C56H100O20Ti and a molecular weight of 1141.26 g/mol. Its IUPAC name is tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)
PubChem CID172997724
Molecular FormulaC56H100O20Ti
Molecular Weight1141.26 g/mol
Exact Mass1140.63
IUPAC Nametetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)
SMILESCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.[Ti+4]
InChIInChI=1S/4C14H26O5.Ti/c4*1-5-9-18-11(13(16)17)12(15)14(7-3,8-4)19-10-6-2;/h4*11H,5-10H2,1-4H3,(H,16,17);/q;;;;+4/p-4
InChIKeyFTKMLEOYFBGJNU-UHFFFAOYSA-J
XLogP4.34
TPSA302.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.26
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)?
The IUPAC name of tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+) (CID 172997724) is tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+).
What is the SMILES notation for tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)?
The canonical SMILES for tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+) is CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCC.[Ti+4].
What is the InChIKey of tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)?
The InChIKey is FTKMLEOYFBGJNU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H26O5.Ti/c4*1-5-9-18-11(13(16)17)12(15)14(7-3,8-4)19-10-6-2;/h4*11H,5-10H2,1-4H3,(H,16,17);/q;;;;+4/p-4.
What are the key properties of tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)?
tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+) has a molecular weight of 1141.26 g/mol, XLogP of 4.34, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+) is sourced from PubChem (CID 172997724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).