3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid

C9H8O5 — CID 91065425

IUPAC3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(O)ccc(O)c1O
InChIInChI=1S/C9H8O5/c10-6-2-3-7(11)9(14)5(6)1-4-8(12)13/h1-4,10-11,14H,(H,12,13)
InChIKeyKKSCJTIKRDUDOG-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.90
Rot. Bonds2

About 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid

3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid (PubChem CID 91065425) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
PubChem CID91065425
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(O)ccc(O)c1O
InChIInChI=1S/C9H8O5/c10-6-2-3-7(11)9(14)5(6)1-4-8(12)13/h1-4,10-11,14H,(H,12,13)
InChIKeyKKSCJTIKRDUDOG-UHFFFAOYSA-N
XLogP0.90
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid (CID 91065425) is 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1c(O)ccc(O)c1O.
What is the InChIKey of 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid?
The InChIKey is KKSCJTIKRDUDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-6-2-3-7(11)9(14)5(6)1-4-8(12)13/h1-4,10-11,14H,(H,12,13).
What are the key properties of 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid?
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 91065425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).