5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

C10H14O2 — CID 90205947

IUPAC5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESC=C/C=C/C1CC2(CCO1)CO2
InChIInChI=1S/C10H14O2/c1-2-3-4-9-7-10(8-12-10)5-6-11-9/h2-4,9H,1,5-8H2/b4-3+
InChIKeyRTXHQQLMDBVYKH-ONEGZZNKSA-N
MW166.22 g/mol
LogP1.68
Rot. Bonds2

About 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (PubChem CID 90205947) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
PubChem CID90205947
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESC=C/C=C/C1CC2(CCO1)CO2
InChIInChI=1S/C10H14O2/c1-2-3-4-9-7-10(8-12-10)5-6-11-9/h2-4,9H,1,5-8H2/b4-3+
InChIKeyRTXHQQLMDBVYKH-ONEGZZNKSA-N
XLogP1.68
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (CID 90205947) is 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is C=C/C=C/C1CC2(CCO1)CO2.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The InChIKey is RTXHQQLMDBVYKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-9-7-10(8-12-10)5-6-11-9/h2-4,9H,1,5-8H2/b4-3+.
What are the key properties of 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane has a molecular weight of 166.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 90205947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).