4-tert-butyl-5-methoxy-2-methylbenzaldehyde

C13H18O2 — CID 105459168

IUPAC4-tert-butyl-5-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C=O)c(C)cc1C(C)(C)C
InChIInChI=1S/C13H18O2/c1-9-6-11(13(2,3)4)12(15-5)7-10(9)8-14/h6-8H,1-5H3
InChIKeyBXMWZFJUEYOPTB-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.11
Rot. Bonds2

About 4-tert-butyl-5-methoxy-2-methylbenzaldehyde

4-tert-butyl-5-methoxy-2-methylbenzaldehyde (PubChem CID 105459168) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-tert-butyl-5-methoxy-2-methylbenzaldehyde
PubChem CID105459168
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-tert-butyl-5-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C=O)c(C)cc1C(C)(C)C
InChIInChI=1S/C13H18O2/c1-9-6-11(13(2,3)4)12(15-5)7-10(9)8-14/h6-8H,1-5H3
InChIKeyBXMWZFJUEYOPTB-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-5-methoxy-2-methylbenzaldehyde?
The IUPAC name of 4-tert-butyl-5-methoxy-2-methylbenzaldehyde (CID 105459168) is 4-tert-butyl-5-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 4-tert-butyl-5-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 4-tert-butyl-5-methoxy-2-methylbenzaldehyde is COc1cc(C=O)c(C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxy-2-methylbenzaldehyde?
The InChIKey is BXMWZFJUEYOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-6-11(13(2,3)4)12(15-5)7-10(9)8-14/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-5-methoxy-2-methylbenzaldehyde?
4-tert-butyl-5-methoxy-2-methylbenzaldehyde has a molecular weight of 206.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 105459168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).