3-phenylmethoxyoxan-4-one

C12H14O3 — CID 67033737

IUPAC3-phenylmethoxyoxan-4-one
SMILESO=C1CCOCC1OCc1ccccc1
InChIInChI=1S/C12H14O3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyOCOMMWYINSLHTC-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.56
Rot. Bonds3

About 3-phenylmethoxyoxan-4-one

3-phenylmethoxyoxan-4-one (PubChem CID 67033737) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-phenylmethoxyoxan-4-one.

Molecular Properties

Compound Name3-phenylmethoxyoxan-4-one
PubChem CID67033737
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-phenylmethoxyoxan-4-one
SMILESO=C1CCOCC1OCc1ccccc1
InChIInChI=1S/C12H14O3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyOCOMMWYINSLHTC-UHFFFAOYSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxyoxan-4-one?
The IUPAC name of 3-phenylmethoxyoxan-4-one (CID 67033737) is 3-phenylmethoxyoxan-4-one.
What is the SMILES notation for 3-phenylmethoxyoxan-4-one?
The canonical SMILES for 3-phenylmethoxyoxan-4-one is O=C1CCOCC1OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxyoxan-4-one?
The InChIKey is OCOMMWYINSLHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of 3-phenylmethoxyoxan-4-one?
3-phenylmethoxyoxan-4-one has a molecular weight of 206.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxyoxan-4-one is sourced from PubChem (CID 67033737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).