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

C10H18O6Ti — CID 173160592

IUPAC2-acetylpent-4-enoate;methanolate;titanium(4+)
SMILESC=CCC(C(C)=O)C(=O)[O-].C[O-].C[O-].C[O-].[Ti+4]
InChIInChI=1S/C7H10O3.3CH3O.Ti/c1-3-4-6(5(2)8)7(9)10;3*1-2;/h3,6H,1,4H2,2H3,(H,9,10);3*1H3;/q;3*-1;+4/p-1
InChIKeyCCBLGINAEADACF-UHFFFAOYSA-M
MW282.12 g/mol
LogP-3.56
Rot. Bonds4

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

2-acetylpent-4-enoate;methanolate;titanium(4+) (PubChem CID 173160592) has the molecular formula C10H18O6Ti and a molecular weight of 282.12 g/mol. Its IUPAC name is 2-acetylpent-4-enoate;methanolate;titanium(4+).

Molecular Properties

Compound Name2-acetylpent-4-enoate;methanolate;titanium(4+)
PubChem CID173160592
Molecular FormulaC10H18O6Ti
Molecular Weight282.12 g/mol
Exact Mass282.06
IUPAC Name2-acetylpent-4-enoate;methanolate;titanium(4+)
SMILESC=CCC(C(C)=O)C(=O)[O-].C[O-].C[O-].C[O-].[Ti+4]
InChIInChI=1S/C7H10O3.3CH3O.Ti/c1-3-4-6(5(2)8)7(9)10;3*1-2;/h3,6H,1,4H2,2H3,(H,9,10);3*1H3;/q;3*-1;+4/p-1
InChIKeyCCBLGINAEADACF-UHFFFAOYSA-M
XLogP-3.56
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 5-3.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tetrakis(2-acetylpent-4-enoate);titanium(4+)
CID 173063293
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
3-penta-2,4-dienylpentane-2,4-dione
CID 539300
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441

Frequently Asked Questions

What is the IUPAC name of 2-acetylpent-4-enoate;methanolate;titanium(4+)?
The IUPAC name of 2-acetylpent-4-enoate;methanolate;titanium(4+) (CID 173160592) is 2-acetylpent-4-enoate;methanolate;titanium(4+).
What is the SMILES notation for 2-acetylpent-4-enoate;methanolate;titanium(4+)?
The canonical SMILES for 2-acetylpent-4-enoate;methanolate;titanium(4+) is C=CCC(C(C)=O)C(=O)[O-].C[O-].C[O-].C[O-].[Ti+4].
What is the InChIKey of 2-acetylpent-4-enoate;methanolate;titanium(4+)?
The InChIKey is CCBLGINAEADACF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O3.3CH3O.Ti/c1-3-4-6(5(2)8)7(9)10;3*1-2;/h3,6H,1,4H2,2H3,(H,9,10);3*1H3;/q;3*-1;+4/p-1.
What are the key properties of 2-acetylpent-4-enoate;methanolate;titanium(4+)?
2-acetylpent-4-enoate;methanolate;titanium(4+) has a molecular weight of 282.12 g/mol, XLogP of -3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylpent-4-enoate;methanolate;titanium(4+) is sourced from PubChem (CID 173160592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).