4-(oxetan-3-yloxy)-1-phenylbutan-1-one

C13H16O3 — CID 102607070

IUPAC4-(oxetan-3-yloxy)-1-phenylbutan-1-one
SMILESO=C(CCCOC1COC1)c1ccccc1
InChIInChI=1S/C13H16O3/c14-13(11-5-2-1-3-6-11)7-4-8-16-12-9-15-10-12/h1-3,5-6,12H,4,7-10H2
InChIKeyGOUUZZQMFWCMIU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.06
Rot. Bonds6

About 4-(oxetan-3-yloxy)-1-phenylbutan-1-one

4-(oxetan-3-yloxy)-1-phenylbutan-1-one (PubChem CID 102607070) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(oxetan-3-yloxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(oxetan-3-yloxy)-1-phenylbutan-1-one
PubChem CID102607070
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(oxetan-3-yloxy)-1-phenylbutan-1-one
SMILESO=C(CCCOC1COC1)c1ccccc1
InChIInChI=1S/C13H16O3/c14-13(11-5-2-1-3-6-11)7-4-8-16-12-9-15-10-12/h1-3,5-6,12H,4,7-10H2
InChIKeyGOUUZZQMFWCMIU-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxetan-3-yloxy)-1-phenylethanone
CID 102606995
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
CID 43793710
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
1-phenyl-3-piperidin-4-yloxypropan-1-one
CID 116572261
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
3-(3-phenylmethoxypropoxy)oxetane
CID 90348128
4-(cyclohexylmethoxy)-1-phenylbutan-1-one
CID 62382636
3-(3-methoxycyclopentyl)oxy-1-phenylpropan-1-one
CID 54482075
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
(7-oxo-7-phenylheptyl) formate
CID 87851499
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844

Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-yloxy)-1-phenylbutan-1-one?
The IUPAC name of 4-(oxetan-3-yloxy)-1-phenylbutan-1-one (CID 102607070) is 4-(oxetan-3-yloxy)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(oxetan-3-yloxy)-1-phenylbutan-1-one?
The canonical SMILES for 4-(oxetan-3-yloxy)-1-phenylbutan-1-one is O=C(CCCOC1COC1)c1ccccc1.
What is the InChIKey of 4-(oxetan-3-yloxy)-1-phenylbutan-1-one?
The InChIKey is GOUUZZQMFWCMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(11-5-2-1-3-6-11)7-4-8-16-12-9-15-10-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 4-(oxetan-3-yloxy)-1-phenylbutan-1-one?
4-(oxetan-3-yloxy)-1-phenylbutan-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-yloxy)-1-phenylbutan-1-one is sourced from PubChem (CID 102607070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).