tetrakis(2-acetylpent-4-enoate);titanium(4+)

C28H36O12Ti — CID 173063293

IUPACtetrakis(2-acetylpent-4-enoate);titanium(4+)
SMILESC=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C7H10O3.Ti/c4*1-3-4-6(5(2)8)7(9)10;/h4*3,6H,1,4H2,2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyUCQBDDRPIOGHMR-UHFFFAOYSA-J
MW612.45 g/mol
LogP-1.93
Rot. Bonds16

About tetrakis(2-acetylpent-4-enoate);titanium(4+)

tetrakis(2-acetylpent-4-enoate);titanium(4+) (PubChem CID 173063293) has the molecular formula C28H36O12Ti and a molecular weight of 612.45 g/mol. Its IUPAC name is tetrakis(2-acetylpent-4-enoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-acetylpent-4-enoate);titanium(4+)
PubChem CID173063293
Molecular FormulaC28H36O12Ti
Molecular Weight612.45 g/mol
Exact Mass612.17
IUPAC Nametetrakis(2-acetylpent-4-enoate);titanium(4+)
SMILESC=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C7H10O3.Ti/c4*1-3-4-6(5(2)8)7(9)10;/h4*3,6H,1,4H2,2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyUCQBDDRPIOGHMR-UHFFFAOYSA-J
XLogP-1.93
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.45
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-acetylpent-4-enoate;methanolate;titanium(4+)
CID 173160592
3-ethenylhex-5-en-2-one
CID 529432
tetrakis(prop-2-enyl)phosphanium acetate
CID 87134475
2-hydroxypent-4-enoate
CID 23063769
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
2-iodopent-4-enoate
CID 18921929
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
3-ethylhex-5-en-2-one
CID 58995117
ethyl 2-acetylpent-4-enoate;methanimidamide
CID 123313597
2-prop-2-enylbutanedioate
CID 18008387
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
3-penta-2,4-dienylpentane-2,4-dione
CID 539300

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-acetylpent-4-enoate);titanium(4+)?
The IUPAC name of tetrakis(2-acetylpent-4-enoate);titanium(4+) (CID 173063293) is tetrakis(2-acetylpent-4-enoate);titanium(4+).
What is the SMILES notation for tetrakis(2-acetylpent-4-enoate);titanium(4+)?
The canonical SMILES for tetrakis(2-acetylpent-4-enoate);titanium(4+) is C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].C=CCC(C(C)=O)C(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis(2-acetylpent-4-enoate);titanium(4+)?
The InChIKey is UCQBDDRPIOGHMR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H10O3.Ti/c4*1-3-4-6(5(2)8)7(9)10;/h4*3,6H,1,4H2,2H3,(H,9,10);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-acetylpent-4-enoate);titanium(4+)?
tetrakis(2-acetylpent-4-enoate);titanium(4+) has a molecular weight of 612.45 g/mol, XLogP of -1.93, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-acetylpent-4-enoate);titanium(4+) is sourced from PubChem (CID 173063293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).