5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde

C12H10O5 — CID 143205288

IUPAC5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde
SMILESCC(O)(O)C(=O)c1cc2ccoc2cc1C=O
InChIInChI=1S/C12H10O5/c1-12(15,16)11(14)9-4-7-2-3-17-10(7)5-8(9)6-13/h2-6,15-16H,1H3
InChIKeyKKCYPYJUXBAZQJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.13
Rot. Bonds3

About 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde

5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde (PubChem CID 143205288) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde
PubChem CID143205288
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde
SMILESCC(O)(O)C(=O)c1cc2ccoc2cc1C=O
InChIInChI=1S/C12H10O5/c1-12(15,16)11(14)9-4-7-2-3-17-10(7)5-8(9)6-13/h2-6,15-16H,1H3
InChIKeyKKCYPYJUXBAZQJ-UHFFFAOYSA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-benzofuran-6-carbaldehyde
CID 19611664
1-(6-fluoro-1-benzofuran-5-yl)ethanone
CID 117277685
6-hydroxy-1-benzofuran-5-carboxylic acid
CID 83681607
(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
CID 56964356
2-(6-fluoro-1-benzofuran-5-yl)-2-oxoacetic acid
CID 117297031
3-hydroxy-1-(6-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
CID 71424935
5-acetyl-1-benzofuran-7-carbaldehyde
CID 21220947
6,18-dioxahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(13),2,4,7,9,11,14,16,19,21,23-undecaene
CID 145018031
6-tert-butyl-5-methyl-1-benzofuran
CID 155403484
benzo[e][1]benzofuran-5-carbaldehyde
CID 150213742
4-tert-butyl-2-formylbenzoic acid
CID 170900961
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde?
The IUPAC name of 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde (CID 143205288) is 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde is CC(O)(O)C(=O)c1cc2ccoc2cc1C=O.
What is the InChIKey of 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde?
The InChIKey is KKCYPYJUXBAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-12(15,16)11(14)9-4-7-2-3-17-10(7)5-8(9)6-13/h2-6,15-16H,1H3.
What are the key properties of 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde?
5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde has a molecular weight of 234.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dihydroxypropanoyl)-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 143205288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).