3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal

C12H14O3 — CID 117294631

IUPAC3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
SMILESCC(CC=O)c1cc2c(cc1O)COC2
InChIInChI=1S/C12H14O3/c1-8(2-3-13)11-4-9-6-15-7-10(9)5-12(11)14/h3-5,8,14H,2,6-7H2,1H3
InChIKeyPDZHXZWEVKPBOD-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.11
Rot. Bonds3

About 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal

3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal (PubChem CID 117294631) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
PubChem CID117294631
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
SMILESCC(CC=O)c1cc2c(cc1O)COC2
InChIInChI=1S/C12H14O3/c1-8(2-3-13)11-4-9-6-15-7-10(9)5-12(11)14/h3-5,8,14H,2,6-7H2,1H3
InChIKeyPDZHXZWEVKPBOD-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-(1,3-dihydro-2-benzofuran-4-yl)butanal
CID 117281892
3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
CID 117345148
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131
3-(3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal
CID 117336735
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal?
The IUPAC name of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal (CID 117294631) is 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal.
What is the SMILES notation for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal?
The canonical SMILES for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal is CC(CC=O)c1cc2c(cc1O)COC2.
What is the InChIKey of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal?
The InChIKey is PDZHXZWEVKPBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2-3-13)11-4-9-6-15-7-10(9)5-12(11)14/h3-5,8,14H,2,6-7H2,1H3.
What are the key properties of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal?
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal has a molecular weight of 206.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal is sourced from PubChem (CID 117294631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).