3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid

C11H8O3 — CID 114746810

IUPAC3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc2c1OCC2
InChIInChI=1S/C11H8O3/c12-10(13)5-4-8-2-1-3-9-6-7-14-11(8)9/h1-3H,6-7H2,(H,12,13)
InChIKeyVTSIOWZRCNVEEG-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.06
Rot. Bonds

About 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid

3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid (PubChem CID 114746810) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid
PubChem CID114746810
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc2c1OCC2
InChIInChI=1S/C11H8O3/c12-10(13)5-4-8-2-1-3-9-6-7-14-11(8)9/h1-3H,6-7H2,(H,12,13)
InChIKeyVTSIOWZRCNVEEG-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.06
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

7-ethynyl-2,3-dihydro-1-benzofuran
CID 114746798
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(ethylamino)ethanone
CID 114747824
(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one
CID 103453398
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylsulfanylethanone
CID 114744072
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(methylamino)ethanone
CID 96750554
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one
CID 114744273
ethane;7-methyl-2,3-dihydro-1-benzofuran
CID 91503061
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylsulfanylethanone
CID 114744136
(4-aminooxan-4-yl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114748063

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid (CID 114746810) is 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid is O=C(O)C#Cc1cccc2c1OCC2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid?
The InChIKey is VTSIOWZRCNVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-10(13)5-4-8-2-1-3-9-6-7-14-11(8)9/h1-3H,6-7H2,(H,12,13).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid?
3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid has a molecular weight of 188.18 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-7-yl)prop-2-ynoic acid is sourced from PubChem (CID 114746810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).