3-tert-butyl-4-methylbenzaldehyde

C12H16O — CID 82644204

IUPAC3-tert-butyl-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(C)(C)C
InChIInChI=1S/C12H16O/c1-9-5-6-10(8-13)7-11(9)12(2,3)4/h5-8H,1-4H3
InChIKeyODMPNVGJYIEKLM-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.11
Rot. Bonds1

About 3-tert-butyl-4-methylbenzaldehyde

3-tert-butyl-4-methylbenzaldehyde (PubChem CID 82644204) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-tert-butyl-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-4-methylbenzaldehyde
PubChem CID82644204
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-tert-butyl-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(C)(C)C
InChIInChI=1S/C12H16O/c1-9-5-6-10(8-13)7-11(9)12(2,3)4/h5-8H,1-4H3
InChIKeyODMPNVGJYIEKLM-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
(2-tert-butyl-4-formylphenyl) hydrogen carbonate
CID 53432646
4-tert-butylsulfanyl-3-methylbenzaldehyde
CID 63804048
3-[tert-butyl(dimethyl)silyl]oxy-4-methylbenzaldehyde
CID 87059060
2-bromo-N-(2-tert-butyl-4-formylphenyl)-3-methylbenzamide
CID 156788893
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
CID 142080212
CID 142080212
3-tert-butyl-4-methylphenol
CID 13130216
3-(2,5-dimethylphenoxy)-4-methylbenzaldehyde
CID 105405428
9-tert-butylcarbazole-3,6-dicarbaldehyde
CID 140847857
4-(2-methoxy-3,4-dimethylphenyl)-3-methylbenzaldehyde
CID 103434103
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methylbenzaldehyde?
The IUPAC name of 3-tert-butyl-4-methylbenzaldehyde (CID 82644204) is 3-tert-butyl-4-methylbenzaldehyde.
What is the SMILES notation for 3-tert-butyl-4-methylbenzaldehyde?
The canonical SMILES for 3-tert-butyl-4-methylbenzaldehyde is Cc1ccc(C=O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methylbenzaldehyde?
The InChIKey is ODMPNVGJYIEKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-5-6-10(8-13)7-11(9)12(2,3)4/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-4-methylbenzaldehyde?
3-tert-butyl-4-methylbenzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methylbenzaldehyde is sourced from PubChem (CID 82644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).