3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid

C11H10O4 — CID 170823533

IUPAC3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid
SMILESC#Cc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h1,3-6,9-10,12-13H,(H,14,15)
InChIKeyDJEFBJADSICEDV-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.15
Rot. Bonds3

About 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid

3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823533) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823533
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid
SMILESC#Cc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h1,3-6,9-10,12-13H,(H,14,15)
InChIKeyDJEFBJADSICEDV-UHFFFAOYSA-N
XLogP0.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 170823909
2,3-dihydroxy-3-(4-sulfamoylphenyl)propanoic acid
CID 170824387
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanoic acid
CID 170823892
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
4-ethynylbenzoic acid;hydrochloride
CID 87425407
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid (CID 170823533) is 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid is C#Cc1ccc(C(O)C(O)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is DJEFBJADSICEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h1,3-6,9-10,12-13H,(H,14,15).
What are the key properties of 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid?
3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).