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

C13H24O2 — CID 134986448

IUPAC1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1C(CC)C12OCCO2
InChIInChI=1S/C13H24O2/c1-3-5-6-7-8-12-11(4-2)13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3
InChIKeyRPHQQNLAJNGAAW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds6

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

1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane (PubChem CID 134986448) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane.

Molecular Properties

Compound Name1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane
PubChem CID134986448
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1C(CC)C12OCCO2
InChIInChI=1S/C13H24O2/c1-3-5-6-7-8-12-11(4-2)13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3
InChIKeyRPHQQNLAJNGAAW-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
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-4,7-dioxaspiro[2.4]heptane?
The IUPAC name of 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane (CID 134986448) is 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane.
What is the SMILES notation for 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane?
The canonical SMILES for 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane is CCCCCCC1C(CC)C12OCCO2.
What is the InChIKey of 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane?
The InChIKey is RPHQQNLAJNGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-6-7-8-12-11(4-2)13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane?
1-ethyl-2-hexyl-4,7-dioxaspiro[2.4]heptane has a molecular weight of 212.33 g/mol, XLogP of 3.36, 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-4,7-dioxaspiro[2.4]heptane is sourced from PubChem (CID 134986448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).