4-hexyl-3,6-dihydro-1,2-dioxine

C10H18O2 — CID 16727771

IUPAC4-hexyl-3,6-dihydro-1,2-dioxine
SMILESCCCCCCC1=CCOOC1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-8-11-12-9-10/h7H,2-6,8-9H2,1H3
InChIKeyHMYMLZCYKVVVDU-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.85
Rot. Bonds5

About 4-hexyl-3,6-dihydro-1,2-dioxine

4-hexyl-3,6-dihydro-1,2-dioxine (PubChem CID 16727771) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-hexyl-3,6-dihydro-1,2-dioxine.

Molecular Properties

Compound Name4-hexyl-3,6-dihydro-1,2-dioxine
PubChem CID16727771
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-hexyl-3,6-dihydro-1,2-dioxine
SMILESCCCCCCC1=CCOOC1
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-8-11-12-9-10/h7H,2-6,8-9H2,1H3
InChIKeyHMYMLZCYKVVVDU-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3,6-dihydro-1,2-dioxine?
The IUPAC name of 4-hexyl-3,6-dihydro-1,2-dioxine (CID 16727771) is 4-hexyl-3,6-dihydro-1,2-dioxine.
What is the SMILES notation for 4-hexyl-3,6-dihydro-1,2-dioxine?
The canonical SMILES for 4-hexyl-3,6-dihydro-1,2-dioxine is CCCCCCC1=CCOOC1.
What is the InChIKey of 4-hexyl-3,6-dihydro-1,2-dioxine?
The InChIKey is HMYMLZCYKVVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-10-7-8-11-12-9-10/h7H,2-6,8-9H2,1H3.
What are the key properties of 4-hexyl-3,6-dihydro-1,2-dioxine?
4-hexyl-3,6-dihydro-1,2-dioxine has a molecular weight of 170.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3,6-dihydro-1,2-dioxine is sourced from PubChem (CID 16727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).