(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one

C16H22O2 — CID 134965849

IUPAC(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one
SMILESCCCC[C@]1(C)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C16H22O2/c1-3-4-12-16(2)15(17)14(18-16)11-10-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyOHVASTIWXIZATO-HOCLYGCPSA-N
MW246.35 g/mol
LogP3.54
Rot. Bonds6

About (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one

(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one (PubChem CID 134965849) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one.

Molecular Properties

Compound Name(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one
PubChem CID134965849
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one
SMILESCCCC[C@]1(C)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C16H22O2/c1-3-4-12-16(2)15(17)14(18-16)11-10-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyOHVASTIWXIZATO-HOCLYGCPSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(1R,5S,6R)-1-methyl-5-pentyl-6-(2-phenylethyl)bicyclo[3.1.0]hexan-3-one
CID 135005717
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
trimethyl-[3-(2-phenylethyl)-2-trimethylsilyloxiran-2-yl]silane
CID 11380801
butylbenzene;carbonic acid
CID 158278492
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
butylbenzene;propylbenzene
CID 142022125
octaoctacontylbenzene
CID 165359374
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one?
The IUPAC name of (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one (CID 134965849) is (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one.
What is the SMILES notation for (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one?
The canonical SMILES for (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one is CCCC[C@]1(C)O[C@@H](CCc2ccccc2)C1=O.
What is the InChIKey of (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one?
The InChIKey is OHVASTIWXIZATO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-12-16(2)15(17)14(18-16)11-10-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one?
(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one has a molecular weight of 246.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one is sourced from PubChem (CID 134965849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).