3-tert-butyl-5-(furan-3-yl)benzaldehyde

C15H16O2 — CID 144776431

IUPAC3-tert-butyl-5-(furan-3-yl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(-c2ccoc2)c1
InChIInChI=1S/C15H16O2/c1-15(2,3)14-7-11(9-16)6-13(8-14)12-4-5-17-10-12/h4-10H,1-3H3
InChIKeyLGHZNBOZZKPZSD-UHFFFAOYSA-N
MW228.29 g/mol
LogP4.06
Rot. Bonds2

About 3-tert-butyl-5-(furan-3-yl)benzaldehyde

3-tert-butyl-5-(furan-3-yl)benzaldehyde (PubChem CID 144776431) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-tert-butyl-5-(furan-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-(furan-3-yl)benzaldehyde
PubChem CID144776431
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3-tert-butyl-5-(furan-3-yl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(-c2ccoc2)c1
InChIInChI=1S/C15H16O2/c1-15(2,3)14-7-11(9-16)6-13(8-14)12-4-5-17-10-12/h4-10H,1-3H3
InChIKeyLGHZNBOZZKPZSD-UHFFFAOYSA-N
XLogP4.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(furan-3-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(furan-3-yl)benzaldehyde?
The IUPAC name of 3-tert-butyl-5-(furan-3-yl)benzaldehyde (CID 144776431) is 3-tert-butyl-5-(furan-3-yl)benzaldehyde.
What is the SMILES notation for 3-tert-butyl-5-(furan-3-yl)benzaldehyde?
The canonical SMILES for 3-tert-butyl-5-(furan-3-yl)benzaldehyde is CC(C)(C)c1cc(C=O)cc(-c2ccoc2)c1.
What is the InChIKey of 3-tert-butyl-5-(furan-3-yl)benzaldehyde?
The InChIKey is LGHZNBOZZKPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2,3)14-7-11(9-16)6-13(8-14)12-4-5-17-10-12/h4-10H,1-3H3.
What are the key properties of 3-tert-butyl-5-(furan-3-yl)benzaldehyde?
3-tert-butyl-5-(furan-3-yl)benzaldehyde has a molecular weight of 228.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(furan-3-yl)benzaldehyde is sourced from PubChem (CID 144776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).