(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one

C19H27NO2 — CID 57403969

IUPAC(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1
InChIInChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1
InChIKeyWBHVHPLFRGISDD-QZTJIDSGSA-N
MW301.43 g/mol
LogP4.47
Rot. Bonds11

About (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one

(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one (PubChem CID 57403969) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one
PubChem CID57403969
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1
InChIInChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1
InChIKeyWBHVHPLFRGISDD-QZTJIDSGSA-N
XLogP4.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one?
The IUPAC name of (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one (CID 57403969) is (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one.
What is the SMILES notation for (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one?
The canonical SMILES for (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one is C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1.
What is the InChIKey of (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one?
The InChIKey is WBHVHPLFRGISDD-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one?
(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one has a molecular weight of 301.43 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one is sourced from PubChem (CID 57403969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).