4-[4-(oxan-4-yloxy)phenyl]butan-2-one

C15H20O3 — CID 63937035

IUPAC4-[4-(oxan-4-yloxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H20O3/c1-12(16)2-3-13-4-6-14(7-5-13)18-15-8-10-17-11-9-15/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNVTITKZEKPKEBF-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.77
Rot. Bonds5

About 4-[4-(oxan-4-yloxy)phenyl]butan-2-one

4-[4-(oxan-4-yloxy)phenyl]butan-2-one (PubChem CID 63937035) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[4-(oxan-4-yloxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(oxan-4-yloxy)phenyl]butan-2-one
PubChem CID63937035
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[4-(oxan-4-yloxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H20O3/c1-12(16)2-3-13-4-6-14(7-5-13)18-15-8-10-17-11-9-15/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNVTITKZEKPKEBF-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-4-yloxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(oxan-4-yloxy)phenyl]butan-2-one (CID 63937035) is 4-[4-(oxan-4-yloxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(oxan-4-yloxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(oxan-4-yloxy)phenyl]butan-2-one is CC(=O)CCc1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 4-[4-(oxan-4-yloxy)phenyl]butan-2-one?
The InChIKey is NVTITKZEKPKEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(16)2-3-13-4-6-14(7-5-13)18-15-8-10-17-11-9-15/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of 4-[4-(oxan-4-yloxy)phenyl]butan-2-one?
4-[4-(oxan-4-yloxy)phenyl]butan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yloxy)phenyl]butan-2-one is sourced from PubChem (CID 63937035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).