4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde

C23H20O7 — CID 160602944

IUPAC4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1O.O=Cc1cccc(O)c1.O=Cc1ccccc1O
InChIInChI=1S/C9H8O3.2C7H6O2/c1-6(11)8-3-2-7(5-10)4-9(8)12;8-5-6-2-1-3-7(9)4-6;8-5-6-3-1-2-4-7(6)9/h2-5,12H,1H3;2*1-5,9H
InChIKeyRENARHARMUVVCS-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.82
Rot. Bonds4

About 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde

4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde (PubChem CID 160602944) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde
PubChem CID160602944
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1O.O=Cc1cccc(O)c1.O=Cc1ccccc1O
InChIInChI=1S/C9H8O3.2C7H6O2/c1-6(11)8-3-2-7(5-10)4-9(8)12;8-5-6-2-1-3-7(9)4-6;8-5-6-3-1-2-4-7(6)9/h2-5,12H,1H3;2*1-5,9H
InChIKeyRENARHARMUVVCS-UHFFFAOYSA-N
XLogP3.82
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde?
The IUPAC name of 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde (CID 160602944) is 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde.
What is the SMILES notation for 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde?
The canonical SMILES for 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde is CC(=O)c1ccc(C=O)cc1O.O=Cc1cccc(O)c1.O=Cc1ccccc1O.
What is the InChIKey of 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde?
The InChIKey is RENARHARMUVVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.2C7H6O2/c1-6(11)8-3-2-7(5-10)4-9(8)12;8-5-6-2-1-3-7(9)4-6;8-5-6-3-1-2-4-7(6)9/h2-5,12H,1H3;2*1-5,9H.
What are the key properties of 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde?
4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde has a molecular weight of 408.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde is sourced from PubChem (CID 160602944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).