2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

C18H16O9 — CID 85064918

IUPAC2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C=Cc1ccc(OC(C(=O)O)C(O)c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C18H16O9/c19-11-4-3-10(8-12(11)20)16(24)17(18(25)26)27-14-5-1-9(7-13(14)21)2-6-15(22)23/h1-8,16-17,19-21,24H,(H,22,23)(H,25,26)
InChIKeyZCKSPUWKADPIBR-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.47
Rot. Bonds7

About 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid (PubChem CID 85064918) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
PubChem CID85064918
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C=Cc1ccc(OC(C(=O)O)C(O)c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C18H16O9/c19-11-4-3-10(8-12(11)20)16(24)17(18(25)26)27-14-5-1-9(7-13(14)21)2-6-15(22)23/h1-8,16-17,19-21,24H,(H,22,23)(H,25,26)
InChIKeyZCKSPUWKADPIBR-UHFFFAOYSA-N
XLogP1.47
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid
CID 45137066
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
CID 169435793
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The IUPAC name of 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid (CID 85064918) is 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid is O=C(O)C=Cc1ccc(OC(C(=O)O)C(O)c2ccc(O)c(O)c2)c(O)c1.
What is the InChIKey of 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The InChIKey is ZCKSPUWKADPIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O9/c19-11-4-3-10(8-12(11)20)16(24)17(18(25)26)27-14-5-1-9(7-13(14)21)2-6-15(22)23/h1-8,16-17,19-21,24H,(H,22,23)(H,25,26).
What are the key properties of 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid has a molecular weight of 376.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 85064918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).