3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid

C10H10O4 — CID 67077320

IUPAC3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(CO)=C(O)c1ccccc1
InChIInChI=1S/C10H10O4/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5,11-12H,6H2,(H,13,14)
InChIKeyQZMWRGOYTNUPOS-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.03
Rot. Bonds3

About 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid

3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid (PubChem CID 67077320) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid
PubChem CID67077320
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(CO)=C(O)c1ccccc1
InChIInChI=1S/C10H10O4/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5,11-12H,6H2,(H,13,14)
InChIKeyQZMWRGOYTNUPOS-UHFFFAOYSA-N
XLogP1.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enamide
CID 67614624
benzene;2-hydroxy-1-phenylethanone
CID 174663024
azane;2-hydroxy-1-phenylethanone
CID 161228887
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
2,3-dihydroxy-3-phenylprop-2-enoic acid
CID 66595634
(Z)-2-benzyl-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 139068935
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
(Z)-2-methyl-1-phenylprop-1-ene-1,3-diol
CID 131346173
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
potassium hydroxymethyl benzoate
CID 22993318
3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid
CID 173202290

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid (CID 67077320) is 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid is O=C(O)C(CO)=C(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid?
The InChIKey is QZMWRGOYTNUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5,11-12H,6H2,(H,13,14).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid?
3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 67077320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).