(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane

C14H20O — CID 57244338

IUPAC(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane
SMILESC[C@H]1CO[C@H]1CCCCc1ccccc1
InChIInChI=1S/C14H20O/c1-12-11-15-14(12)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyLGNCICATQRKUNN-JSGCOSHPSA-N
MW204.31 g/mol
LogP3.43
Rot. Bonds5

About (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane

(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane (PubChem CID 57244338) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane
PubChem CID57244338
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane
SMILESC[C@H]1CO[C@H]1CCCCc1ccccc1
InChIInChI=1S/C14H20O/c1-12-11-15-14(12)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyLGNCICATQRKUNN-JSGCOSHPSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropylbutylbenzene
CID 10261592
4-phenylbutylbenzene
CID 141301927
5-cyclopropylpentylbenzene
CID 91089836
ethane;bis(2-ethyloxirane);3-phenylpropylbenzene
CID 159337252
(2S,3R)-3-methoxy-2-(2-phenylethyl)oxetane
CID 71403895
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
3-(4-phenylbutyl)oxan-4-ol
CID 106471164
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
(2S)-4-methyl-2-(2-phenylethyl)-1,3-dioxolane
CID 59041484

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane?
The IUPAC name of (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane (CID 57244338) is (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane.
What is the SMILES notation for (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane?
The canonical SMILES for (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane is C[C@H]1CO[C@H]1CCCCc1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane?
The InChIKey is LGNCICATQRKUNN-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20O/c1-12-11-15-14(12)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane?
(2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane has a molecular weight of 204.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(4-phenylbutyl)oxetane is sourced from PubChem (CID 57244338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).