3-(1,3-dihydro-2-benzofuran-4-yl)butanal

C12H14O2 — CID 117281892

IUPAC3-(1,3-dihydro-2-benzofuran-4-yl)butanal
SMILESCC(CC=O)c1cccc2c1COC2
InChIInChI=1S/C12H14O2/c1-9(5-6-13)11-4-2-3-10-7-14-8-12(10)11/h2-4,6,9H,5,7-8H2,1H3
InChIKeyYHTQOHZQUJBWID-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.41
Rot. Bonds3

About 3-(1,3-dihydro-2-benzofuran-4-yl)butanal

3-(1,3-dihydro-2-benzofuran-4-yl)butanal (PubChem CID 117281892) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-4-yl)butanal.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-4-yl)butanal
PubChem CID117281892
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-(1,3-dihydro-2-benzofuran-4-yl)butanal
SMILESCC(CC=O)c1cccc2c1COC2
InChIInChI=1S/C12H14O2/c1-9(5-6-13)11-4-2-3-10-7-14-8-12(10)11/h2-4,6,9H,5,7-8H2,1H3
InChIKeyYHTQOHZQUJBWID-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3H-2-benzofuran-1-one
CID 41013
6-Methylphthalide
CID 638756
Hexanal, 4-methyl-6-(phenylmethoxy)-
CID 357756
1,3-Dihydro-2-benzofuran-5-carbaldehyde
CID 11389470
4-butyl-3H-2-benzofuran-1-one
CID 141055776
7-methyl-2-benzofuran-1(3H)-one
CID 638757
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
Methyl 2-(1,3-dihydro-2-benzofuran-1-yl)acetate
CID 12433292
1-(1,3-Dihydro-2-benzofuran-5-yl)ethan-1-one
CID 15834337
2-(1,3-Dihydro-2-benzofuran-5-yl)acetic acid
CID 19098421
1,3-Dihydro-2-benzofuran-4-carbaldehyde
CID 82417665
3,3-Dimethyl-1,3-dihydroisobenzofuran-5-carbaldehyde
CID 86639542

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzofuran-4-yl)butanal?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-4-yl)butanal (CID 117281892) is 3-(1,3-dihydro-2-benzofuran-4-yl)butanal.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-4-yl)butanal?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-4-yl)butanal is CC(CC=O)c1cccc2c1COC2.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-4-yl)butanal?
The InChIKey is YHTQOHZQUJBWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9(5-6-13)11-4-2-3-10-7-14-8-12(10)11/h2-4,6,9H,5,7-8H2,1H3.
What are the key properties of 3-(1,3-dihydro-2-benzofuran-4-yl)butanal?
3-(1,3-dihydro-2-benzofuran-4-yl)butanal has a molecular weight of 190.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzofuran-4-yl)butanal is sourced from PubChem (CID 117281892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).