3-(furan-3-yl)prop-2-ynoic acid

C7H4O3 — CID 21264180

IUPAC3-(furan-3-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccoc1
InChIInChI=1S/C7H4O3/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,(H,8,9)
InChIKeyVKAUDHHUOZHGNU-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.72
Rot. Bonds

About 3-(furan-3-yl)prop-2-ynoic acid

3-(furan-3-yl)prop-2-ynoic acid (PubChem CID 21264180) has the molecular formula C7H4O3 and a molecular weight of 136.11 g/mol. Its IUPAC name is 3-(furan-3-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)prop-2-ynoic acid
PubChem CID21264180
Molecular FormulaC7H4O3
Molecular Weight136.11 g/mol
Exact Mass136.02
IUPAC Name3-(furan-3-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccoc1
InChIInChI=1S/C7H4O3/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,(H,8,9)
InChIKeyVKAUDHHUOZHGNU-UHFFFAOYSA-N
XLogP0.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)prop-2-ynoic acid?
The IUPAC name of 3-(furan-3-yl)prop-2-ynoic acid (CID 21264180) is 3-(furan-3-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(furan-3-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(furan-3-yl)prop-2-ynoic acid is O=C(O)C#Cc1ccoc1.
What is the InChIKey of 3-(furan-3-yl)prop-2-ynoic acid?
The InChIKey is VKAUDHHUOZHGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O3/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,(H,8,9).
What are the key properties of 3-(furan-3-yl)prop-2-ynoic acid?
3-(furan-3-yl)prop-2-ynoic acid has a molecular weight of 136.11 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)prop-2-ynoic acid is sourced from PubChem (CID 21264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).