5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde

C13H16O2 — CID 10965619

IUPAC5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
SMILESCc1c(C=O)cc(C(C)(C)C)cc1C=O
InChIInChI=1S/C13H16O2/c1-9-10(7-14)5-12(13(2,3)4)6-11(9)8-15/h5-8H,1-4H3
InChIKeyFGYNEXQJHSZIGG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.92
Rot. Bonds2

About 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde

5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde (PubChem CID 10965619) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
PubChem CID10965619
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
SMILESCc1c(C=O)cc(C(C)(C)C)cc1C=O
InChIInChI=1S/C13H16O2/c1-9-10(7-14)5-12(13(2,3)4)6-11(9)8-15/h5-8H,1-4H3
InChIKeyFGYNEXQJHSZIGG-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.92
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 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde?
The IUPAC name of 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde (CID 10965619) is 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde is Cc1c(C=O)cc(C(C)(C)C)cc1C=O.
What is the InChIKey of 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde?
The InChIKey is FGYNEXQJHSZIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-10(7-14)5-12(13(2,3)4)6-11(9)8-15/h5-8H,1-4H3.
What are the key properties of 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde?
5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 10965619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).