6-hexyl-3-phenylpyran-2-one

C17H20O2 — CID 102223315

IUPAC6-hexyl-3-phenylpyran-2-one
SMILESCCCCCCc1ccc(-c2ccccc2)c(=O)o1
InChIInChI=1S/C17H20O2/c1-2-3-4-8-11-15-12-13-16(17(18)19-15)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyGTBMBORBRJBJDM-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.43
Rot. Bonds6

About 6-hexyl-3-phenylpyran-2-one

6-hexyl-3-phenylpyran-2-one (PubChem CID 102223315) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 6-hexyl-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-hexyl-3-phenylpyran-2-one
PubChem CID102223315
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name6-hexyl-3-phenylpyran-2-one
SMILESCCCCCCc1ccc(-c2ccccc2)c(=O)o1
InChIInChI=1S/C17H20O2/c1-2-3-4-8-11-15-12-13-16(17(18)19-15)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyGTBMBORBRJBJDM-UHFFFAOYSA-N
XLogP4.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
6-undecylpyran-2-one
CID 14827366
(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate
CID 57216878
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
1,1'-biphenyl;hexadecane
CID 173308514
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
5-heptylfuran-2-sulfonic acid
CID 129105151

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-3-phenylpyran-2-one?
The IUPAC name of 6-hexyl-3-phenylpyran-2-one (CID 102223315) is 6-hexyl-3-phenylpyran-2-one.
What is the SMILES notation for 6-hexyl-3-phenylpyran-2-one?
The canonical SMILES for 6-hexyl-3-phenylpyran-2-one is CCCCCCc1ccc(-c2ccccc2)c(=O)o1.
What is the InChIKey of 6-hexyl-3-phenylpyran-2-one?
The InChIKey is GTBMBORBRJBJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-8-11-15-12-13-16(17(18)19-15)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3.
What are the key properties of 6-hexyl-3-phenylpyran-2-one?
6-hexyl-3-phenylpyran-2-one has a molecular weight of 256.35 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3-phenylpyran-2-one is sourced from PubChem (CID 102223315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).