1-phenylmethoxypropan-2-one

C10H12O2 — CID 3691284

IUPAC1-phenylmethoxypropan-2-one
SMILESCC(=O)COCc1ccccc1
InChIInChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYHMRKVGUSQWDGZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.79
Rot. Bonds4

About 1-phenylmethoxypropan-2-one

1-phenylmethoxypropan-2-one (PubChem CID 3691284) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-phenylmethoxypropan-2-one.

Molecular Properties

Compound Name1-phenylmethoxypropan-2-one
PubChem CID3691284
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-phenylmethoxypropan-2-one
SMILESCC(=O)COCc1ccccc1
InChIInChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYHMRKVGUSQWDGZ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylmethoxypropan-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 1-phenylmethoxypropan-2-one?
The IUPAC name of 1-phenylmethoxypropan-2-one (CID 3691284) is 1-phenylmethoxypropan-2-one.
What is the SMILES notation for 1-phenylmethoxypropan-2-one?
The canonical SMILES for 1-phenylmethoxypropan-2-one is CC(=O)COCc1ccccc1.
What is the InChIKey of 1-phenylmethoxypropan-2-one?
The InChIKey is YHMRKVGUSQWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-phenylmethoxypropan-2-one?
1-phenylmethoxypropan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxypropan-2-one is sourced from PubChem (CID 3691284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).