4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C12H12O4 — CID 3919910

IUPAC4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESC=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1
InChIInChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15)
InChIKeyCMXGHLJKXLIMAQ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.97
Rot. Bonds2

About 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid

4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 3919910) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID3919910
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESC=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1
InChIInChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15)
InChIKeyCMXGHLJKXLIMAQ-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 3919910) is 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid is C=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1.
What is the InChIKey of 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is CMXGHLJKXLIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15).
What are the key properties of 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 3919910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).