3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid

C12H10O5 — CID 54408784

IUPAC3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(O)c1C=CC(=O)O
InChIInChI=1S/C12H10O5/c13-10-3-1-2-8(4-6-11(14)15)9(10)5-7-12(16)17/h1-7,13H,(H,14,15)(H,16,17)
InChIKeyVSPYJOYIXUVWLB-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.59
Rot. Bonds4

About 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid

3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid (PubChem CID 54408784) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
PubChem CID54408784
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(O)c1C=CC(=O)O
InChIInChI=1S/C12H10O5/c13-10-3-1-2-8(4-6-11(14)15)9(10)5-7-12(16)17/h1-7,13H,(H,14,15)(H,16,17)
InChIKeyVSPYJOYIXUVWLB-UHFFFAOYSA-N
XLogP1.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid (CID 54408784) is 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(O)c1C=CC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is VSPYJOYIXUVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c13-10-3-1-2-8(4-6-11(14)15)9(10)5-7-12(16)17/h1-7,13H,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid?
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 54408784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).