2-methyl-4-pentyl-1,3-dioxane

C10H20O2 — CID 11105826

IUPAC2-methyl-4-pentyl-1,3-dioxane
SMILESCCCCCC1CCOC(C)O1
InChIInChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChIKeyNZTUUEJEMACERX-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.72
Rot. Bonds4

About 2-methyl-4-pentyl-1,3-dioxane

2-methyl-4-pentyl-1,3-dioxane (PubChem CID 11105826) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methyl-4-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-methyl-4-pentyl-1,3-dioxane
PubChem CID11105826
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-methyl-4-pentyl-1,3-dioxane
SMILESCCCCCC1CCOC(C)O1
InChIInChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChIKeyNZTUUEJEMACERX-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.72
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-methyl-4-pentyl-1,3-dioxane?
The IUPAC name of 2-methyl-4-pentyl-1,3-dioxane (CID 11105826) is 2-methyl-4-pentyl-1,3-dioxane.
What is the SMILES notation for 2-methyl-4-pentyl-1,3-dioxane?
The canonical SMILES for 2-methyl-4-pentyl-1,3-dioxane is CCCCCC1CCOC(C)O1.
What is the InChIKey of 2-methyl-4-pentyl-1,3-dioxane?
The InChIKey is NZTUUEJEMACERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-methyl-4-pentyl-1,3-dioxane?
2-methyl-4-pentyl-1,3-dioxane has a molecular weight of 172.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentyl-1,3-dioxane is sourced from PubChem (CID 11105826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).