5-heptyl-2-(methoxymethyl)-1,3-dioxane

C13H26O3 — CID 58718914

IUPAC5-heptyl-2-(methoxymethyl)-1,3-dioxane
SMILESCCCCCCCC1COC(COC)OC1
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-12-9-15-13(11-14-2)16-10-12/h12-13H,3-11H2,1-2H3
InChIKeyWCKIKYJTHQTNSF-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.98
Rot. Bonds8

About 5-heptyl-2-(methoxymethyl)-1,3-dioxane

5-heptyl-2-(methoxymethyl)-1,3-dioxane (PubChem CID 58718914) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-heptyl-2-(methoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name5-heptyl-2-(methoxymethyl)-1,3-dioxane
PubChem CID58718914
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name5-heptyl-2-(methoxymethyl)-1,3-dioxane
SMILESCCCCCCCC1COC(COC)OC1
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-12-9-15-13(11-14-2)16-10-12/h12-13H,3-11H2,1-2H3
InChIKeyWCKIKYJTHQTNSF-UHFFFAOYSA-N
XLogP2.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19850398
5-[(E)-pent-3-enyl]-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 22910733
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2,5-dipropyl-1,3-dioxane
CID 21043213
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
2-butyl-5-ethyl-1,3-dioxane
CID 89076507

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-(methoxymethyl)-1,3-dioxane?
The IUPAC name of 5-heptyl-2-(methoxymethyl)-1,3-dioxane (CID 58718914) is 5-heptyl-2-(methoxymethyl)-1,3-dioxane.
What is the SMILES notation for 5-heptyl-2-(methoxymethyl)-1,3-dioxane?
The canonical SMILES for 5-heptyl-2-(methoxymethyl)-1,3-dioxane is CCCCCCCC1COC(COC)OC1.
What is the InChIKey of 5-heptyl-2-(methoxymethyl)-1,3-dioxane?
The InChIKey is WCKIKYJTHQTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-5-6-7-8-12-9-15-13(11-14-2)16-10-12/h12-13H,3-11H2,1-2H3.
What are the key properties of 5-heptyl-2-(methoxymethyl)-1,3-dioxane?
5-heptyl-2-(methoxymethyl)-1,3-dioxane has a molecular weight of 230.35 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 58718914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).