4-phenoxybutan-2-one

C10H12O2 — CID 11744969

IUPAC4-phenoxybutan-2-one
SMILESCC(=O)CCOc1ccccc1
InChIInChI=1S/C10H12O2/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyALFPDALHWCBVGH-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.04
Rot. Bonds4

About 4-phenoxybutan-2-one

4-phenoxybutan-2-one (PubChem CID 11744969) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-phenoxybutan-2-one.

Molecular Properties

Compound Name4-phenoxybutan-2-one
PubChem CID11744969
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-phenoxybutan-2-one
SMILESCC(=O)CCOc1ccccc1
InChIInChI=1S/C10H12O2/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyALFPDALHWCBVGH-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-phenoxybutan-2-one 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 4-phenoxybutan-2-one?
The IUPAC name of 4-phenoxybutan-2-one (CID 11744969) is 4-phenoxybutan-2-one.
What is the SMILES notation for 4-phenoxybutan-2-one?
The canonical SMILES for 4-phenoxybutan-2-one is CC(=O)CCOc1ccccc1.
What is the InChIKey of 4-phenoxybutan-2-one?
The InChIKey is ALFPDALHWCBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 4-phenoxybutan-2-one?
4-phenoxybutan-2-one has a molecular weight of 164.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxybutan-2-one is sourced from PubChem (CID 11744969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).