acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

C22H22O12 — CID 131676209

IUPACacetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)O.O=C(O)Cc1c(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O
InChIInChI=1S/C20H18O10.C2H4O2/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25;1-2(3)4/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29);1H3,(H,3,4)/b6-3+;
InChIKeyCVKBIUMJSGRZEA-ZIKNSQGESA-N
MW478.41 g/mol
LogP1.48
Rot. Bonds8

About acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 131676209) has the molecular formula C22H22O12 and a molecular weight of 478.41 g/mol. Its IUPAC name is acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Nameacetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID131676209
Molecular FormulaC22H22O12
Molecular Weight478.41 g/mol
Exact Mass478.11
IUPAC Nameacetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)O.O=C(O)Cc1c(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O
InChIInChI=1S/C20H18O10.C2H4O2/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25;1-2(3)4/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29);1H3,(H,3,4)/b6-3+;
InChIKeyCVKBIUMJSGRZEA-ZIKNSQGESA-N
XLogP1.48
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 51.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-3-[2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 122361903
(2S)-2-[(E)-3-[2-[(Z)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163098806
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid
CID 163071923
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
(2R,3R)-4-[3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 162956763
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25244690
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
CID 25256837
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid
CID 163036915
(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162991307
(2S)-2-[(Z)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 124586219

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (CID 131676209) is acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is CC(=O)O.O=C(O)Cc1c(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O.
What is the InChIKey of acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is CVKBIUMJSGRZEA-ZIKNSQGESA-N. The full InChI is InChI=1S/C20H18O10.C2H4O2/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25;1-2(3)4/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29);1H3,(H,3,4)/b6-3+;.
What are the key properties of acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 478.41 g/mol, XLogP of 1.48, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 131676209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).