2-(5-hexyldioxolan-3-yl)-1-phenylethanone

C17H24O3 — CID 155155993

IUPAC2-(5-hexyldioxolan-3-yl)-1-phenylethanone
SMILESCCCCCCC1CC(CC(=O)c2ccccc2)OO1
InChIInChI=1S/C17H24O3/c1-2-3-4-8-11-15-12-16(20-19-15)13-17(18)14-9-6-5-7-10-14/h5-7,9-10,15-16H,2-4,8,11-13H2,1H3
InChIKeyXXIWICKQOSBREL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.32
Rot. Bonds8

About 2-(5-hexyldioxolan-3-yl)-1-phenylethanone

2-(5-hexyldioxolan-3-yl)-1-phenylethanone (PubChem CID 155155993) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(5-hexyldioxolan-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-hexyldioxolan-3-yl)-1-phenylethanone
PubChem CID155155993
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(5-hexyldioxolan-3-yl)-1-phenylethanone
SMILESCCCCCCC1CC(CC(=O)c2ccccc2)OO1
InChIInChI=1S/C17H24O3/c1-2-3-4-8-11-15-12-16(20-19-15)13-17(18)14-9-6-5-7-10-14/h5-7,9-10,15-16H,2-4,8,11-13H2,1H3
InChIKeyXXIWICKQOSBREL-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-1-phenylbutan-1-one
CID 10749540
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995
3-Hydroxy-1,5-diphenyl-1-pentanone
CID 11021438
1-Pentanone, 3-methoxy-1,5-diphenyl-
CID 11448568
3-Methoxy-1,4-diphenylbutan-1-one
CID 15888411
(s)-3-Hydroxy-1-phenylbutan-1-one
CID 10997380
1-Pentanone, 3-hydroxy-1-phenyl-2,2,4-trimethyl-
CID 3024709
1-(4-Fluorophenyl)-2-(oxolan-2-yl)ethan-1-one
CID 60798809
3-Hydroxy-1-phenyl-1-hexadecanone
CID 131751842
3-Hydroxy-1-phenyl-1-heptadecanone
CID 131751843
3-Hydroxy-1-phenyl-1-octadecanone
CID 131751845
3-Hydroxy-1-phenyl-1-heneicosanone
CID 131751846

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexyldioxolan-3-yl)-1-phenylethanone?
The IUPAC name of 2-(5-hexyldioxolan-3-yl)-1-phenylethanone (CID 155155993) is 2-(5-hexyldioxolan-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-hexyldioxolan-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-hexyldioxolan-3-yl)-1-phenylethanone is CCCCCCC1CC(CC(=O)c2ccccc2)OO1.
What is the InChIKey of 2-(5-hexyldioxolan-3-yl)-1-phenylethanone?
The InChIKey is XXIWICKQOSBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-4-8-11-15-12-16(20-19-15)13-17(18)14-9-6-5-7-10-14/h5-7,9-10,15-16H,2-4,8,11-13H2,1H3.
What are the key properties of 2-(5-hexyldioxolan-3-yl)-1-phenylethanone?
2-(5-hexyldioxolan-3-yl)-1-phenylethanone has a molecular weight of 276.38 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexyldioxolan-3-yl)-1-phenylethanone is sourced from PubChem (CID 155155993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).