4-but-3-yn-2-yloxybenzoic acid

C11H10O3 — CID 106794632

IUPAC4-but-3-yn-2-yloxybenzoic acid
SMILESC#CC(C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h1,4-8H,2H3,(H,12,13)
InChIKeyAYGNGKCORJQFIM-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.79
Rot. Bonds3

About 4-but-3-yn-2-yloxybenzoic acid

4-but-3-yn-2-yloxybenzoic acid (PubChem CID 106794632) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-but-3-yn-2-yloxybenzoic acid
PubChem CID106794632
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name4-but-3-yn-2-yloxybenzoic acid
SMILESC#CC(C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h1,4-8H,2H3,(H,12,13)
InChIKeyAYGNGKCORJQFIM-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
4-(4,4-dimethylpentan-2-yloxy)benzoic acid
CID 144989125
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
ethane-1,1-diol;terephthalic acid
CID 68971815
4-hexan-2-yloxybenzoic acid
CID 19593666
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxybenzoic acid
CID 43113684
4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
CID 139842101

Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yloxybenzoic acid?
The IUPAC name of 4-but-3-yn-2-yloxybenzoic acid (CID 106794632) is 4-but-3-yn-2-yloxybenzoic acid.
What is the SMILES notation for 4-but-3-yn-2-yloxybenzoic acid?
The canonical SMILES for 4-but-3-yn-2-yloxybenzoic acid is C#CC(C)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-but-3-yn-2-yloxybenzoic acid?
The InChIKey is AYGNGKCORJQFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h1,4-8H,2H3,(H,12,13).
What are the key properties of 4-but-3-yn-2-yloxybenzoic acid?
4-but-3-yn-2-yloxybenzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxybenzoic acid is sourced from PubChem (CID 106794632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).