but-3-ynyl 2,4-dihydroxybenzoate

C11H10O4 — CID 18355636

IUPACbut-3-ynyl 2,4-dihydroxybenzoate
SMILESC#CCCOC(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H10O4/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h1,4-5,7,12-13H,3,6H2
InChIKeyQSNMOZGFMXNHOL-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.28
Rot. Bonds3

About but-3-ynyl 2,4-dihydroxybenzoate

but-3-ynyl 2,4-dihydroxybenzoate (PubChem CID 18355636) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is but-3-ynyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Namebut-3-ynyl 2,4-dihydroxybenzoate
PubChem CID18355636
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namebut-3-ynyl 2,4-dihydroxybenzoate
SMILESC#CCCOC(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H10O4/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h1,4-5,7,12-13H,3,6H2
InChIKeyQSNMOZGFMXNHOL-UHFFFAOYSA-N
XLogP1.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-3-ynyl 2,4-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)ethyl 2,4-dihydroxybenzoate
CID 139593761
ethene;oxocobalt;propyl 2,4-dihydroxybenzoate
CID 89141375
2-(4-methoxyphenoxy)ethyl 2,4-dihydroxybenzoate
CID 2647186
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
CID 18530446
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,4-dihydroxybenzoate
CID 5123968
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
[2-(2-fluorophenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7501091
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2,4-dihydroxybenzoate?
The IUPAC name of but-3-ynyl 2,4-dihydroxybenzoate (CID 18355636) is but-3-ynyl 2,4-dihydroxybenzoate.
What is the SMILES notation for but-3-ynyl 2,4-dihydroxybenzoate?
The canonical SMILES for but-3-ynyl 2,4-dihydroxybenzoate is C#CCCOC(=O)c1ccc(O)cc1O.
What is the InChIKey of but-3-ynyl 2,4-dihydroxybenzoate?
The InChIKey is QSNMOZGFMXNHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h1,4-5,7,12-13H,3,6H2.
What are the key properties of but-3-ynyl 2,4-dihydroxybenzoate?
but-3-ynyl 2,4-dihydroxybenzoate has a molecular weight of 206.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 18355636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).