3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one

C14H16O2 — CID 12063901

IUPAC3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1C(C)c1ccccc1
InChIInChI=1S/C14H16O2/c1-10-8-9-13(15)16-14(10)11(2)12-6-4-3-5-7-12/h3-8,11,14H,9H2,1-2H3
InChIKeyZBBXMTKDWSDUQE-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.05
Rot. Bonds2

About 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one

3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one (PubChem CID 12063901) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
PubChem CID12063901
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1C(C)c1ccccc1
InChIInChI=1S/C14H16O2/c1-10-8-9-13(15)16-14(10)11(2)12-6-4-3-5-7-12/h3-8,11,14H,9H2,1-2H3
InChIKeyZBBXMTKDWSDUQE-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 67881948
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CID 125486133
4-(1-phenylethyl)cyclopentane-1,3-dione
CID 58697779
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CID 22024745
[(1S)-1-cyclopentylethyl]benzene
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1,3-dimethyl-4-(1-phenylethyl)pyrrolidine-2,5-dione
CID 59687464
(6S)-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione
CID 10955462
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one?
The IUPAC name of 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one (CID 12063901) is 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one.
What is the SMILES notation for 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one?
The canonical SMILES for 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one is CC1=CCC(=O)OC1C(C)c1ccccc1.
What is the InChIKey of 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one?
The InChIKey is ZBBXMTKDWSDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10-8-9-13(15)16-14(10)11(2)12-6-4-3-5-7-12/h3-8,11,14H,9H2,1-2H3.
What are the key properties of 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one?
3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one has a molecular weight of 216.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one is sourced from PubChem (CID 12063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).