3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde

C15H20O3 — CID 116872325

IUPAC3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
SMILESCOc1ccc(C2(C=O)COC2)cc1C(C)(C)C
InChIInChI=1S/C15H20O3/c1-14(2,3)12-7-11(5-6-13(12)17-4)15(8-16)9-18-10-15/h5-8H,9-10H2,1-4H3
InChIKeyVWZYOGPQPTZFOZ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde

3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde (PubChem CID 116872325) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
PubChem CID116872325
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
SMILESCOc1ccc(C2(C=O)COC2)cc1C(C)(C)C
InChIInChI=1S/C15H20O3/c1-14(2,3)12-7-11(5-6-13(12)17-4)15(8-16)9-18-10-15/h5-8H,9-10H2,1-4H3
InChIKeyVWZYOGPQPTZFOZ-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde?
The IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde (CID 116872325) is 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde.
What is the SMILES notation for 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde?
The canonical SMILES for 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde is COc1ccc(C2(C=O)COC2)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde?
The InChIKey is VWZYOGPQPTZFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)12-7-11(5-6-13(12)17-4)15(8-16)9-18-10-15/h5-8H,9-10H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde?
3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde is sourced from PubChem (CID 116872325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).