2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid

C10H10O5 — CID 89390366

IUPAC2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O5/c1-5(10(14)15)9(13)6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,1H2,(H,14,15)
InChIKeyNDRPCRUJYPMCQJ-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.77
Rot. Bonds3

About 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid

2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid (PubChem CID 89390366) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid
PubChem CID89390366
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O5/c1-5(10(14)15)9(13)6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,1H2,(H,14,15)
InChIKeyNDRPCRUJYPMCQJ-UHFFFAOYSA-N
XLogP0.77
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 59245023
methyl 2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]prop-2-enoate
CID 11207139
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
CID 90657292
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid (CID 89390366) is 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid?
The InChIKey is NDRPCRUJYPMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5(10(14)15)9(13)6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,1H2,(H,14,15).
What are the key properties of 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid?
2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid has a molecular weight of 210.18 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid is sourced from PubChem (CID 89390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).