1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde

C13H14O4 — CID 178142993

IUPAC1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
SMILESCCCCC1OC(=O)c2c1ccc(O)c2C=O
InChIInChI=1S/C13H14O4/c1-2-3-4-11-8-5-6-10(15)9(7-14)12(8)13(16)17-11/h5-7,11,15H,2-4H2,1H3
InChIKeyQHCMWOMXDANMMG-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.61
Rot. Bonds4

About 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde

1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde (PubChem CID 178142993) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
PubChem CID178142993
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
SMILESCCCCC1OC(=O)c2c1ccc(O)c2C=O
InChIInChI=1S/C13H14O4/c1-2-3-4-11-8-5-6-10(15)9(7-14)12(8)13(16)17-11/h5-7,11,15H,2-4H2,1H3
InChIKeyQHCMWOMXDANMMG-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
CID 155818936
(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
CID 57384088
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
CID 177380307
6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
CID 23275719
3-butyl-7-(4-methoxybenzoyl)-3H-furo[3,4-e][1]benzofuran-1-one
CID 178142994
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
3-butyloxiran-2-one
CID 18762090
ethane;3-hydroxy-9-methyl-9H-fluorene-4-carbaldehyde
CID 91189809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The IUPAC name of 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde (CID 178142993) is 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde is CCCCC1OC(=O)c2c1ccc(O)c2C=O.
What is the InChIKey of 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The InChIKey is QHCMWOMXDANMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-3-4-11-8-5-6-10(15)9(7-14)12(8)13(16)17-11/h5-7,11,15H,2-4H2,1H3.
What are the key properties of 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde?
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde has a molecular weight of 234.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 178142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).