(3S,4R)-4-heptyl-3-hexyloxetan-2-one

C16H30O2 — CID 71455313

IUPAC(3S,4R)-4-heptyl-3-hexyloxetan-2-one
SMILESCCCCCCC[C@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-9-11-13-15-14(16(17)18-15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHWFDGUZNEOXCSG-LSDHHAIUSA-N
MW254.41 g/mol
LogP4.86
Rot. Bonds11

About (3S,4R)-4-heptyl-3-hexyloxetan-2-one

(3S,4R)-4-heptyl-3-hexyloxetan-2-one (PubChem CID 71455313) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (3S,4R)-4-heptyl-3-hexyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-heptyl-3-hexyloxetan-2-one
PubChem CID71455313
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(3S,4R)-4-heptyl-3-hexyloxetan-2-one
SMILESCCCCCCC[C@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-9-11-13-15-14(16(17)18-15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHWFDGUZNEOXCSG-LSDHHAIUSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.86
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'}

Analyze (3S,4R)-4-heptyl-3-hexyloxetan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-heptyl-3-hexyloxetan-2-one?
The IUPAC name of (3S,4R)-4-heptyl-3-hexyloxetan-2-one (CID 71455313) is (3S,4R)-4-heptyl-3-hexyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-heptyl-3-hexyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-heptyl-3-hexyloxetan-2-one is CCCCCCC[C@H]1OC(=O)[C@H]1CCCCCC.
What is the InChIKey of (3S,4R)-4-heptyl-3-hexyloxetan-2-one?
The InChIKey is HWFDGUZNEOXCSG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15-14(16(17)18-15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-heptyl-3-hexyloxetan-2-one?
(3S,4R)-4-heptyl-3-hexyloxetan-2-one has a molecular weight of 254.41 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-heptyl-3-hexyloxetan-2-one is sourced from PubChem (CID 71455313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).