2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid

C12H10O8 — CID 132917520

IUPAC2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
SMILESO=C(/C=C\c1ccc(O)c(O)c1)OC(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2-
InChIKeyURLZWXXTZHVFBD-RQOWECAXSA-N
MW282.20 g/mol
LogP0.19
Rot. Bonds5

About 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid

2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid (PubChem CID 132917520) has the molecular formula C12H10O8 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid.

Molecular Properties

Compound Name2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
PubChem CID132917520
Molecular FormulaC12H10O8
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
SMILESO=C(/C=C\c1ccc(O)c(O)c1)OC(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2-
InChIKeyURLZWXXTZHVFBD-RQOWECAXSA-N
XLogP0.19
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(1R,2S)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 163194056
(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
CID 162889953
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid?
The IUPAC name of 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid (CID 132917520) is 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid.
What is the SMILES notation for 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid?
The canonical SMILES for 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid is O=C(/C=C\c1ccc(O)c(O)c1)OC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid?
The InChIKey is URLZWXXTZHVFBD-RQOWECAXSA-N. The full InChI is InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2-.
What are the key properties of 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid?
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid has a molecular weight of 282.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid is sourced from PubChem (CID 132917520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).