2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid

C13H12O7 — CID 161032725

IUPAC2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
SMILESO=C(C=Cc1ccccc1)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H12O7/c14-9(7-6-8-4-2-1-3-5-8)20-13(19)11(16)10(15)12(17)18/h1-7,10-11,15-16H,(H,17,18)
InChIKeyTZVJDGLANJWRBG-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.42
Rot. Bonds5

About 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid

2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid (PubChem CID 161032725) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
PubChem CID161032725
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
SMILESO=C(C=Cc1ccccc1)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H12O7/c14-9(7-6-8-4-2-1-3-5-8)20-13(19)11(16)10(15)12(17)18/h1-7,10-11,15-16H,(H,17,18)
InChIKeyTZVJDGLANJWRBG-UHFFFAOYSA-N
XLogP-0.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
acetyl 3-phenylprop-2-enoate
CID 57206996
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
amino 3-phenylprop-2-enoate
CID 67189797
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
[(E)-1-chloro-2-phenylethenyl] (E)-3-phenylprop-2-enoate
CID 11173647
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid (CID 161032725) is 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid is O=C(C=Cc1ccccc1)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The InChIKey is TZVJDGLANJWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c14-9(7-6-8-4-2-1-3-5-8)20-13(19)11(16)10(15)12(17)18/h1-7,10-11,15-16H,(H,17,18).
What are the key properties of 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid?
2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid has a molecular weight of 280.23 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 161032725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).