5-hexyloxolan-3-one

C10H18O2 — CID 86245995

IUPAC5-hexyloxolan-3-one
SMILESCCCCCCC1CC(=O)CO1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-9(11)8-12-10/h10H,2-8H2,1H3
InChIKeyBIOUHRZCMBJAAL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.31
Rot. Bonds5

About 5-hexyloxolan-3-one

5-hexyloxolan-3-one (PubChem CID 86245995) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-hexyloxolan-3-one.

Molecular Properties

Compound Name5-hexyloxolan-3-one
PubChem CID86245995
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-hexyloxolan-3-one
SMILESCCCCCCC1CC(=O)CO1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-9(11)8-12-10/h10H,2-8H2,1H3
InChIKeyBIOUHRZCMBJAAL-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.31
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 5-hexyloxolan-3-one?
The IUPAC name of 5-hexyloxolan-3-one (CID 86245995) is 5-hexyloxolan-3-one.
What is the SMILES notation for 5-hexyloxolan-3-one?
The canonical SMILES for 5-hexyloxolan-3-one is CCCCCCC1CC(=O)CO1.
What is the InChIKey of 5-hexyloxolan-3-one?
The InChIKey is BIOUHRZCMBJAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-9(11)8-12-10/h10H,2-8H2,1H3.
What are the key properties of 5-hexyloxolan-3-one?
5-hexyloxolan-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyloxolan-3-one is sourced from PubChem (CID 86245995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).