4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde

C15H20O2 — CID 91747470

IUPAC4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde
SMILESCC(CCC1OC1(C)C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O2/c1-11(4-9-14-15(2,3)17-14)13-7-5-12(10-16)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyNLFRNGVJOBYJLR-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.56
Rot. Bonds5

About 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde

4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde (PubChem CID 91747470) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde
PubChem CID91747470
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde
SMILESCC(CCC1OC1(C)C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O2/c1-11(4-9-14-15(2,3)17-14)13-7-5-12(10-16)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyNLFRNGVJOBYJLR-UHFFFAOYSA-N
XLogP3.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde?
The IUPAC name of 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde (CID 91747470) is 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde is CC(CCC1OC1(C)C)c1ccc(C=O)cc1.
What is the InChIKey of 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde?
The InChIKey is NLFRNGVJOBYJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(4-9-14-15(2,3)17-14)13-7-5-12(10-16)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde?
4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde has a molecular weight of 232.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde is sourced from PubChem (CID 91747470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).