(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one

C16H22O2 — CID 154724033

IUPAC(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-8-15-14(16(17)18-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10,14-15H,2,6-8,11-12H2,1H3/t14-,15-/m1/s1
InChIKeyIAYKBJFWLAKGMR-HUUCEWRRSA-N
MW246.35 g/mol
LogP3.74
Rot. Bonds7

About (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one

(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one (PubChem CID 154724033) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one
PubChem CID154724033
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-8-15-14(16(17)18-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10,14-15H,2,6-8,11-12H2,1H3/t14-,15-/m1/s1
InChIKeyIAYKBJFWLAKGMR-HUUCEWRRSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one?
The IUPAC name of (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one (CID 154724033) is (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one.
What is the SMILES notation for (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one?
The canonical SMILES for (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one is CCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1.
What is the InChIKey of (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one?
The InChIKey is IAYKBJFWLAKGMR-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-8-15-14(16(17)18-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10,14-15H,2,6-8,11-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one?
(3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-phenylbutyl)-4-propyloxetan-2-one is sourced from PubChem (CID 154724033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).