2-heptyl-1,4-dioxane

C11H22O2 — CID 12008872

IUPAC2-heptyl-1,4-dioxane
SMILESCCCCCCCC1COCCO1
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h11H,2-10H2,1H3
InChIKeyWBZZRUGHTOILBR-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.76
Rot. Bonds6

About 2-heptyl-1,4-dioxane

2-heptyl-1,4-dioxane (PubChem CID 12008872) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2-heptyl-1,4-dioxane.

Molecular Properties

Compound Name2-heptyl-1,4-dioxane
PubChem CID12008872
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2-heptyl-1,4-dioxane
SMILESCCCCCCCC1COCCO1
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h11H,2-10H2,1H3
InChIKeyWBZZRUGHTOILBR-UHFFFAOYSA-N
XLogP2.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.76
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 2-heptyl-1,4-dioxane?
The IUPAC name of 2-heptyl-1,4-dioxane (CID 12008872) is 2-heptyl-1,4-dioxane.
What is the SMILES notation for 2-heptyl-1,4-dioxane?
The canonical SMILES for 2-heptyl-1,4-dioxane is CCCCCCCC1COCCO1.
What is the InChIKey of 2-heptyl-1,4-dioxane?
The InChIKey is WBZZRUGHTOILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h11H,2-10H2,1H3.
What are the key properties of 2-heptyl-1,4-dioxane?
2-heptyl-1,4-dioxane has a molecular weight of 186.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,4-dioxane is sourced from PubChem (CID 12008872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).