tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)

C20H20O16Ti — CID 173131012

IUPACtetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
SMILESC=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C5H6O4.Ti/c4*1-2-3-9-5(8)4(6)7;/h4*2H,1,3H2,(H,6,7);/q;;;;+4/p-4
InChIKeyADUDZTDKAFDWLN-UHFFFAOYSA-J
MW564.23 g/mol
LogP-6.14
Rot. Bonds8

About tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)

tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+) (PubChem CID 173131012) has the molecular formula C20H20O16Ti and a molecular weight of 564.23 g/mol. Its IUPAC name is tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
PubChem CID173131012
Molecular FormulaC20H20O16Ti
Molecular Weight564.23 g/mol
Exact Mass564.02
IUPAC Nametetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
SMILESC=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C5H6O4.Ti/c4*1-2-3-9-5(8)4(6)7;/h4*2H,1,3H2,(H,6,7);/q;;;;+4/p-4
InChIKeyADUDZTDKAFDWLN-UHFFFAOYSA-J
XLogP-6.14
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.23
LogP ≤ 5-6.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl 2-methylidenebutanoate
CID 12684713
bis(prop-2-enyl) carbonate;ethene
CID 87465968
prop-2-enyl 2-aminopenta-2,4-dienoate
CID 173160636
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234
prop-2-enyl 2-oxooctadecanoate
CID 140945960
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431
prop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567559
potassium 2-ethoxy-2-oxoacetate
CID 23678856
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)?
The IUPAC name of tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+) (CID 173131012) is tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+).
What is the SMILES notation for tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)?
The canonical SMILES for tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+) is C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].C=CCOC(=O)C(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)?
The InChIKey is ADUDZTDKAFDWLN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C5H6O4.Ti/c4*1-2-3-9-5(8)4(6)7;/h4*2H,1,3H2,(H,6,7);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)?
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+) has a molecular weight of 564.23 g/mol, XLogP of -6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+) is sourced from PubChem (CID 173131012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).