1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane

C14H26O2 — CID 134986766

IUPAC1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1(C)C(CC)C12OCCO2
InChIInChI=1S/C14H26O2/c1-4-6-7-8-9-13(3)12(5-2)14(13)15-10-11-16-14/h12H,4-11H2,1-3H3
InChIKeyCBFQLLABRFVQED-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds6

About 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane

1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane (PubChem CID 134986766) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane.

Molecular Properties

Compound Name1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane
PubChem CID134986766
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1(C)C(CC)C12OCCO2
InChIInChI=1S/C14H26O2/c1-4-6-7-8-9-13(3)12(5-2)14(13)15-10-11-16-14/h12H,4-11H2,1-3H3
InChIKeyCBFQLLABRFVQED-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.75
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 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane?
The IUPAC name of 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane (CID 134986766) is 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane.
What is the SMILES notation for 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane?
The canonical SMILES for 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane is CCCCCCC1(C)C(CC)C12OCCO2.
What is the InChIKey of 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane?
The InChIKey is CBFQLLABRFVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-7-8-9-13(3)12(5-2)14(13)15-10-11-16-14/h12H,4-11H2,1-3H3.
What are the key properties of 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane?
1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane has a molecular weight of 226.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-2-methyl-4,7-dioxaspiro[2.4]heptane is sourced from PubChem (CID 134986766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).