2-hexyloxetan-3-one

C9H16O2 — CID 174264263

IUPAC2-hexyloxetan-3-one
SMILESCCCCCCC1OCC1=O
InChIInChI=1S/C9H16O2/c1-2-3-4-5-6-9-8(10)7-11-9/h9H,2-7H2,1H3
InChIKeyOGGZJMHTLSGWQJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.92
Rot. Bonds5

About 2-hexyloxetan-3-one

2-hexyloxetan-3-one (PubChem CID 174264263) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-hexyloxetan-3-one.

Molecular Properties

Compound Name2-hexyloxetan-3-one
PubChem CID174264263
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-hexyloxetan-3-one
SMILESCCCCCCC1OCC1=O
InChIInChI=1S/C9H16O2/c1-2-3-4-5-6-9-8(10)7-11-9/h9H,2-7H2,1H3
InChIKeyOGGZJMHTLSGWQJ-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyloxetan-3-one?
The IUPAC name of 2-hexyloxetan-3-one (CID 174264263) is 2-hexyloxetan-3-one.
What is the SMILES notation for 2-hexyloxetan-3-one?
The canonical SMILES for 2-hexyloxetan-3-one is CCCCCCC1OCC1=O.
What is the InChIKey of 2-hexyloxetan-3-one?
The InChIKey is OGGZJMHTLSGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-4-5-6-9-8(10)7-11-9/h9H,2-7H2,1H3.
What are the key properties of 2-hexyloxetan-3-one?
2-hexyloxetan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloxetan-3-one is sourced from PubChem (CID 174264263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).