3-phenyloxan-4-one

C11H12O2 — CID 58075264

IUPAC3-phenyloxan-4-one
SMILESO=C1CCOCC1c1ccccc1
InChIInChI=1S/C11H12O2/c12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMDQJKNSUIDXBFD-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.76
Rot. Bonds1

About 3-phenyloxan-4-one

3-phenyloxan-4-one (PubChem CID 58075264) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-phenyloxan-4-one.

Molecular Properties

Compound Name3-phenyloxan-4-one
PubChem CID58075264
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-phenyloxan-4-one
SMILESO=C1CCOCC1c1ccccc1
InChIInChI=1S/C11H12O2/c12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMDQJKNSUIDXBFD-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Ethyl alpha-benzylacetoacetate
CID 246929
3-Phenyloxolan-2-one
CID 23269
Diethyl phenylmalonate
CID 66514
2-Phenylglutaric anhydride
CID 96293
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Ethyl acetylphenylacetate
CID 95389
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
4-Methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
CID 44583823
Benzeneacetic acid, alpha-ethyl-, methyl ester
CID 102780
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325

Frequently Asked Questions

What is the IUPAC name of 3-phenyloxan-4-one?
The IUPAC name of 3-phenyloxan-4-one (CID 58075264) is 3-phenyloxan-4-one.
What is the SMILES notation for 3-phenyloxan-4-one?
The canonical SMILES for 3-phenyloxan-4-one is O=C1CCOCC1c1ccccc1.
What is the InChIKey of 3-phenyloxan-4-one?
The InChIKey is MDQJKNSUIDXBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3-phenyloxan-4-one?
3-phenyloxan-4-one has a molecular weight of 176.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyloxan-4-one is sourced from PubChem (CID 58075264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).