5-hexyl-2,3-dimethyl-1,4-dioxane

C12H24O2 — CID 22761446

IUPAC5-hexyl-2,3-dimethyl-1,4-dioxane
SMILESCCCCCCC1COC(C)C(C)O1
InChIInChI=1S/C12H24O2/c1-4-5-6-7-8-12-9-13-10(2)11(3)14-12/h10-12H,4-9H2,1-3H3
InChIKeyMINIMUZAYBFQJL-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.15
Rot. Bonds5

About 5-hexyl-2,3-dimethyl-1,4-dioxane

5-hexyl-2,3-dimethyl-1,4-dioxane (PubChem CID 22761446) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 5-hexyl-2,3-dimethyl-1,4-dioxane.

Molecular Properties

Compound Name5-hexyl-2,3-dimethyl-1,4-dioxane
PubChem CID22761446
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name5-hexyl-2,3-dimethyl-1,4-dioxane
SMILESCCCCCCC1COC(C)C(C)O1
InChIInChI=1S/C12H24O2/c1-4-5-6-7-8-12-9-13-10(2)11(3)14-12/h10-12H,4-9H2,1-3H3
InChIKeyMINIMUZAYBFQJL-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.15
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-hexyl-2,3-dimethyl-1,4-dioxane?
The IUPAC name of 5-hexyl-2,3-dimethyl-1,4-dioxane (CID 22761446) is 5-hexyl-2,3-dimethyl-1,4-dioxane.
What is the SMILES notation for 5-hexyl-2,3-dimethyl-1,4-dioxane?
The canonical SMILES for 5-hexyl-2,3-dimethyl-1,4-dioxane is CCCCCCC1COC(C)C(C)O1.
What is the InChIKey of 5-hexyl-2,3-dimethyl-1,4-dioxane?
The InChIKey is MINIMUZAYBFQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-5-6-7-8-12-9-13-10(2)11(3)14-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 5-hexyl-2,3-dimethyl-1,4-dioxane?
5-hexyl-2,3-dimethyl-1,4-dioxane has a molecular weight of 200.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,3-dimethyl-1,4-dioxane is sourced from PubChem (CID 22761446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).