5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde

C19H22O3 — CID 44559107

IUPAC5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde
SMILESCCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
InChIInChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+
InChIKeySBYYFNVKZGJIPR-VOTSOKGWSA-N
MW298.38 g/mol
LogP5.27
Rot. Bonds6

About 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde

5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde (PubChem CID 44559107) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde
PubChem CID44559107
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde
SMILESCCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
InChIInChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+
InChIKeySBYYFNVKZGJIPR-VOTSOKGWSA-N
XLogP5.27
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde?
The IUPAC name of 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde (CID 44559107) is 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde is CCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1.
What is the InChIKey of 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde?
The InChIKey is SBYYFNVKZGJIPR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+.
What are the key properties of 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde?
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde has a molecular weight of 298.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 44559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).