2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium

C8H9O7Ti — CID 20539754

IUPAC2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium
SMILESC=CC(=O)C(O)(C(=O)O)C(=O)C=C.O=[Ti]O
InChIInChI=1S/C8H8O5.H2O.O.Ti/c1-3-5(9)8(13,7(11)12)6(10)4-2;;;/h3-4,13H,1-2H2,(H,11,12);1H2;;/q;;;+1/p-1
InChIKeyWBWMOWHHBJOXBJ-UHFFFAOYSA-M
MW265.02 g/mol
LogP-1.37
Rot. Bonds5

About 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium

2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium (PubChem CID 20539754) has the molecular formula C8H9O7Ti and a molecular weight of 265.02 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium.

Molecular Properties

Compound Name2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium
PubChem CID20539754
Molecular FormulaC8H9O7Ti
Molecular Weight265.02 g/mol
Exact Mass264.98
IUPAC Name2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium
SMILESC=CC(=O)C(O)(C(=O)O)C(=O)C=C.O=[Ti]O
InChIInChI=1S/C8H8O5.H2O.O.Ti/c1-3-5(9)8(13,7(11)12)6(10)4-2;;;/h3-4,13H,1-2H2,(H,11,12);1H2;;/q;;;+1/p-1
InChIKeyWBWMOWHHBJOXBJ-UHFFFAOYSA-M
XLogP-1.37
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.02
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoropent-1-en-3-one
CID 89392918
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314
potassium;prop-2-enoic acid;hydroxide
CID 23712932
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
2-prop-2-enoyl-2-sulfanylbutanedioic acid
CID 162080769
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
4,4-difluorohexa-1,5-dien-3-one
CID 54144679
prop-2-enoic acid;hydrochloride
CID 22354205
cerium;bis(prop-2-enoic acid)
CID 169316659

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium?
The IUPAC name of 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium (CID 20539754) is 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium.
What is the SMILES notation for 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium?
The canonical SMILES for 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium is C=CC(=O)C(O)(C(=O)O)C(=O)C=C.O=[Ti]O.
What is the InChIKey of 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium?
The InChIKey is WBWMOWHHBJOXBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5.H2O.O.Ti/c1-3-5(9)8(13,7(11)12)6(10)4-2;;;/h3-4,13H,1-2H2,(H,11,12);1H2;;/q;;;+1/p-1.
What are the key properties of 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium?
2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium has a molecular weight of 265.02 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium is sourced from PubChem (CID 20539754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).