4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C13H12O9 — CID 172807489

IUPAC4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-13(21)11(18)10(17)12(19)20/h1-5,10-11,14-15,17-18H,(H,19,20)/b4-2+
InChIKeyRSDXHJOMGQKHHT-DUXPYHPUSA-N
MW312.23 g/mol
LogP-1.01
Rot. Bonds5

About 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid

4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 172807489) has the molecular formula C13H12O9 and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID172807489
Molecular FormulaC13H12O9
Molecular Weight312.23 g/mol
Exact Mass312.05
IUPAC Name4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-13(21)11(18)10(17)12(19)20/h1-5,10-11,14-15,17-18H,(H,19,20)/b4-2+
InChIKeyRSDXHJOMGQKHHT-DUXPYHPUSA-N
XLogP-1.01
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 161032725
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid
CID 16735596
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate
CID 162951795

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 172807489) is 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid is O=C(/C=C/c1ccc(O)c(O)c1)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is RSDXHJOMGQKHHT-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-13(21)11(18)10(17)12(19)20/h1-5,10-11,14-15,17-18H,(H,19,20)/b4-2+.
What are the key properties of 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 312.23 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 172807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).