5-hexyl-2,2-dimethyl-4H-1,3-dioxine

C12H22O2 — CID 11356074

IUPAC5-hexyl-2,2-dimethyl-4H-1,3-dioxine
SMILESCCCCCCC1=COC(C)(C)OC1
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-11-9-13-12(2,3)14-10-11/h9H,4-8,10H2,1-3H3
InChIKeyKBESKJLPCNWGFF-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds5

About 5-hexyl-2,2-dimethyl-4H-1,3-dioxine

5-hexyl-2,2-dimethyl-4H-1,3-dioxine (PubChem CID 11356074) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-hexyl-2,2-dimethyl-4H-1,3-dioxine.

Molecular Properties

Compound Name5-hexyl-2,2-dimethyl-4H-1,3-dioxine
PubChem CID11356074
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-hexyl-2,2-dimethyl-4H-1,3-dioxine
SMILESCCCCCCC1=COC(C)(C)OC1
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-11-9-13-12(2,3)14-10-11/h9H,4-8,10H2,1-3H3
InChIKeyKBESKJLPCNWGFF-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
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-2,2-dimethyl-4H-1,3-dioxine?
The IUPAC name of 5-hexyl-2,2-dimethyl-4H-1,3-dioxine (CID 11356074) is 5-hexyl-2,2-dimethyl-4H-1,3-dioxine.
What is the SMILES notation for 5-hexyl-2,2-dimethyl-4H-1,3-dioxine?
The canonical SMILES for 5-hexyl-2,2-dimethyl-4H-1,3-dioxine is CCCCCCC1=COC(C)(C)OC1.
What is the InChIKey of 5-hexyl-2,2-dimethyl-4H-1,3-dioxine?
The InChIKey is KBESKJLPCNWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-11-9-13-12(2,3)14-10-11/h9H,4-8,10H2,1-3H3.
What are the key properties of 5-hexyl-2,2-dimethyl-4H-1,3-dioxine?
5-hexyl-2,2-dimethyl-4H-1,3-dioxine has a molecular weight of 198.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,2-dimethyl-4H-1,3-dioxine is sourced from PubChem (CID 11356074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).