2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde

C22H26O4 — CID 154562263

IUPAC2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(-c2cccc(C=O)c2O)c(O)c(C=O)c1C(C)(C)C
InChIInChI=1S/C22H26O4/c1-21(2,3)17-10-15(14-9-7-8-13(11-23)19(14)25)20(26)16(12-24)18(17)22(4,5)6/h7-12,25-26H,1-6H3
InChIKeyFHCJRBYQKRLQTI-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.98
Rot. Bonds3

About 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde

2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde (PubChem CID 154562263) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde
PubChem CID154562263
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(-c2cccc(C=O)c2O)c(O)c(C=O)c1C(C)(C)C
InChIInChI=1S/C22H26O4/c1-21(2,3)17-10-15(14-9-7-8-13(11-23)19(14)25)20(26)16(12-24)18(17)22(4,5)6/h7-12,25-26H,1-6H3
InChIKeyFHCJRBYQKRLQTI-UHFFFAOYSA-N
XLogP4.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde?
The IUPAC name of 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde (CID 154562263) is 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde.
What is the SMILES notation for 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde?
The canonical SMILES for 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde is CC(C)(C)c1cc(-c2cccc(C=O)c2O)c(O)c(C=O)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde?
The InChIKey is FHCJRBYQKRLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21(2,3)17-10-15(14-9-7-8-13(11-23)19(14)25)20(26)16(12-24)18(17)22(4,5)6/h7-12,25-26H,1-6H3.
What are the key properties of 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde?
2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde has a molecular weight of 354.45 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-5-(3-formyl-2-hydroxyphenyl)-6-hydroxybenzaldehyde is sourced from PubChem (CID 154562263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).