4,5-ditert-butyl-2,3-dihydroxybenzaldehyde

C15H22O3 — CID 171118062

IUPAC4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(O)c1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-14(2,3)10-7-9(8-16)12(17)13(18)11(10)15(4,5)6/h7-8,17-18H,1-6H3
InChIKeyBUPJYPVOAFUVPF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.51
Rot. Bonds1

About 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde

4,5-ditert-butyl-2,3-dihydroxybenzaldehyde (PubChem CID 171118062) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde.

Molecular Properties

Compound Name4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
PubChem CID171118062
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(O)c1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-14(2,3)10-7-9(8-16)12(17)13(18)11(10)15(4,5)6/h7-8,17-18H,1-6H3
InChIKeyBUPJYPVOAFUVPF-UHFFFAOYSA-N
XLogP3.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde?
The IUPAC name of 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde (CID 171118062) is 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde.
What is the SMILES notation for 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde?
The canonical SMILES for 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(O)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde?
The InChIKey is BUPJYPVOAFUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)10-7-9(8-16)12(17)13(18)11(10)15(4,5)6/h7-8,17-18H,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde?
4,5-ditert-butyl-2,3-dihydroxybenzaldehyde has a molecular weight of 250.34 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,3-dihydroxybenzaldehyde is sourced from PubChem (CID 171118062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).