3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid

C13H16O6 — CID 68861862

IUPAC3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c(O)ccc(C=CC(=O)O)c1CC(O)CO
InChIInChI=1S/C13H16O6/c1-19-13-10(6-9(15)7-14)8(2-4-11(13)16)3-5-12(17)18/h2-5,9,14-16H,6-7H2,1H3,(H,17,18)
InChIKeyGNCBDCROEBYVCC-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.39
Rot. Bonds6

About 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid

3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 68861862) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
PubChem CID68861862
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c(O)ccc(C=CC(=O)O)c1CC(O)CO
InChIInChI=1S/C13H16O6/c1-19-13-10(6-9(15)7-14)8(2-4-11(13)16)3-5-12(17)18/h2-5,9,14-16H,6-7H2,1H3,(H,17,18)
InChIKeyGNCBDCROEBYVCC-UHFFFAOYSA-N
XLogP0.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-[(E)-2-carboxyethenyl]-3-hydroxy-2-methoxyphenyl]-hydroxyazanium
CID 145018502
3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid
CID 130228804
3-(4-hydroxy-2,3-dimethoxyphenyl)propane-1,2-diol
CID 101015191
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 102317579
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 174734976
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid (CID 68861862) is 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid is COc1c(O)ccc(C=CC(=O)O)c1CC(O)CO.
What is the InChIKey of 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GNCBDCROEBYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-19-13-10(6-9(15)7-14)8(2-4-11(13)16)3-5-12(17)18/h2-5,9,14-16H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68861862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).