5-hexyloxolan-2-one

C10H18O2 — CID 12813

IUPAC5-hexyloxolan-2-one
SMILESCCCCCCC1CCC(=O)O1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
InChIKeyIFYYFLINQYPWGJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.66
Rot. Bonds5

About 5-hexyloxolan-2-one

5-hexyloxolan-2-one (PubChem CID 12813) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-hexyloxolan-2-one.

Molecular Properties

Compound Name5-hexyloxolan-2-one
PubChem CID12813
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-hexyloxolan-2-one
SMILESCCCCCCC1CCC(=O)O1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
InChIKeyIFYYFLINQYPWGJ-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-2-one?
The IUPAC name of 5-hexyloxolan-2-one (CID 12813) is 5-hexyloxolan-2-one.
What is the SMILES notation for 5-hexyloxolan-2-one?
The canonical SMILES for 5-hexyloxolan-2-one is CCCCCCC1CCC(=O)O1.
What is the InChIKey of 5-hexyloxolan-2-one?
The InChIKey is IFYYFLINQYPWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3.
What are the key properties of 5-hexyloxolan-2-one?
5-hexyloxolan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyloxolan-2-one is sourced from PubChem (CID 12813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).