6-hexyl-4H-1,3-dioxin-2-one

C10H16O3 — CID 89424975

IUPAC6-hexyl-4H-1,3-dioxin-2-one
SMILESCCCCCCC1=CCOC(=O)O1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-6-9-7-8-12-10(11)13-9/h7H,2-6,8H2,1H3
InChIKeyRSPOBQJZOVISJE-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.01
Rot. Bonds5

About 6-hexyl-4H-1,3-dioxin-2-one

6-hexyl-4H-1,3-dioxin-2-one (PubChem CID 89424975) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 6-hexyl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name6-hexyl-4H-1,3-dioxin-2-one
PubChem CID89424975
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name6-hexyl-4H-1,3-dioxin-2-one
SMILESCCCCCCC1=CCOC(=O)O1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-6-9-7-8-12-10(11)13-9/h7H,2-6,8H2,1H3
InChIKeyRSPOBQJZOVISJE-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-hexyl-4H-1,3-dioxin-2-one?
The IUPAC name of 6-hexyl-4H-1,3-dioxin-2-one (CID 89424975) is 6-hexyl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 6-hexyl-4H-1,3-dioxin-2-one?
The canonical SMILES for 6-hexyl-4H-1,3-dioxin-2-one is CCCCCCC1=CCOC(=O)O1.
What is the InChIKey of 6-hexyl-4H-1,3-dioxin-2-one?
The InChIKey is RSPOBQJZOVISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-4-5-6-9-7-8-12-10(11)13-9/h7H,2-6,8H2,1H3.
What are the key properties of 6-hexyl-4H-1,3-dioxin-2-one?
6-hexyl-4H-1,3-dioxin-2-one has a molecular weight of 184.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 89424975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).