2-hexyl-4-methyl-1,3-dioxole

C10H18O2 — CID 13058518

IUPAC2-hexyl-4-methyl-1,3-dioxole
SMILESCCCCCCC1OC=C(C)O1
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h8,10H,3-7H2,1-2H3
InChIKeyRAFAUPLBESJSGJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.19
Rot. Bonds5

About 2-hexyl-4-methyl-1,3-dioxole

2-hexyl-4-methyl-1,3-dioxole (PubChem CID 13058518) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-hexyl-4-methyl-1,3-dioxole.

Molecular Properties

Compound Name2-hexyl-4-methyl-1,3-dioxole
PubChem CID13058518
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-hexyl-4-methyl-1,3-dioxole
SMILESCCCCCCC1OC=C(C)O1
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h8,10H,3-7H2,1-2H3
InChIKeyRAFAUPLBESJSGJ-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.19
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-hexyl-4-methyl-1,3-dioxole?
The IUPAC name of 2-hexyl-4-methyl-1,3-dioxole (CID 13058518) is 2-hexyl-4-methyl-1,3-dioxole.
What is the SMILES notation for 2-hexyl-4-methyl-1,3-dioxole?
The canonical SMILES for 2-hexyl-4-methyl-1,3-dioxole is CCCCCCC1OC=C(C)O1.
What is the InChIKey of 2-hexyl-4-methyl-1,3-dioxole?
The InChIKey is RAFAUPLBESJSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-4-methyl-1,3-dioxole?
2-hexyl-4-methyl-1,3-dioxole has a molecular weight of 170.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-1,3-dioxole is sourced from PubChem (CID 13058518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).