2,3-dihydroxy-3-phenylprop-2-enoic acid

C9H8O4 — CID 66595634

IUPAC2,3-dihydroxy-3-phenylprop-2-enoic acid
SMILESO=C(O)C(O)=C(O)c1ccccc1
InChIInChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H,(H,12,13)
InChIKeyDRBARRGCABOUIE-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.56
Rot. Bonds2

About 2,3-dihydroxy-3-phenylprop-2-enoic acid

2,3-dihydroxy-3-phenylprop-2-enoic acid (PubChem CID 66595634) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2,3-dihydroxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-phenylprop-2-enoic acid
PubChem CID66595634
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2,3-dihydroxy-3-phenylprop-2-enoic acid
SMILESO=C(O)C(O)=C(O)c1ccccc1
InChIInChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H,(H,12,13)
InChIKeyDRBARRGCABOUIE-UHFFFAOYSA-N
XLogP1.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.56
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

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Lithium benzoate, 99%
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CID 87293530
CID 87293530
benzoic acid;trihydrate
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benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
benzoic acid;titanium;trihydrofluoride
CID 173018170

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-phenylprop-2-enoic acid?
The IUPAC name of 2,3-dihydroxy-3-phenylprop-2-enoic acid (CID 66595634) is 2,3-dihydroxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-phenylprop-2-enoic acid?
The canonical SMILES for 2,3-dihydroxy-3-phenylprop-2-enoic acid is O=C(O)C(O)=C(O)c1ccccc1.
What is the InChIKey of 2,3-dihydroxy-3-phenylprop-2-enoic acid?
The InChIKey is DRBARRGCABOUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H,(H,12,13).
What are the key properties of 2,3-dihydroxy-3-phenylprop-2-enoic acid?
2,3-dihydroxy-3-phenylprop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 66595634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).