2-hexyl-2,4-dimethyloxane

C13H26O — CID 164909454

IUPAC2-hexyl-2,4-dimethyloxane
SMILESCCCCCCC1(C)CC(C)CCO1
InChIInChI=1S/C13H26O/c1-4-5-6-7-9-13(3)11-12(2)8-10-14-13/h12H,4-11H2,1-3H3
InChIKeyCBKWKJVSRQQTAZ-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.16
Rot. Bonds5

About 2-hexyl-2,4-dimethyloxane

2-hexyl-2,4-dimethyloxane (PubChem CID 164909454) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2-hexyl-2,4-dimethyloxane.

Molecular Properties

Compound Name2-hexyl-2,4-dimethyloxane
PubChem CID164909454
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2-hexyl-2,4-dimethyloxane
SMILESCCCCCCC1(C)CC(C)CCO1
InChIInChI=1S/C13H26O/c1-4-5-6-7-9-13(3)11-12(2)8-10-14-13/h12H,4-11H2,1-3H3
InChIKeyCBKWKJVSRQQTAZ-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hexadecyl-2,4-dimethyloxetane
CID 11638167
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
2-heptyl-2-methyloxolane
CID 66630336
2-methyl-2-octadecyl-1,4-dioxane
CID 150538207
2-hexyl-2-methyloxane
CID 67835603
2-methyl-2-pentyloxirane
CID 559073
2-dodecyl-2-methylmorpholine;hydrobromide
CID 173402578
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,4-dimethyloxane?
The IUPAC name of 2-hexyl-2,4-dimethyloxane (CID 164909454) is 2-hexyl-2,4-dimethyloxane.
What is the SMILES notation for 2-hexyl-2,4-dimethyloxane?
The canonical SMILES for 2-hexyl-2,4-dimethyloxane is CCCCCCC1(C)CC(C)CCO1.
What is the InChIKey of 2-hexyl-2,4-dimethyloxane?
The InChIKey is CBKWKJVSRQQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-4-5-6-7-9-13(3)11-12(2)8-10-14-13/h12H,4-11H2,1-3H3.
What are the key properties of 2-hexyl-2,4-dimethyloxane?
2-hexyl-2,4-dimethyloxane has a molecular weight of 198.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,4-dimethyloxane is sourced from PubChem (CID 164909454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).