4-pent-4-ynyl-1-oxaspiro[2.5]octane

C12H18O — CID 24776160

IUPAC4-pent-4-ynyl-1-oxaspiro[2.5]octane
SMILESC#CCCCC1CCCCC12CO2
InChIInChI=1S/C12H18O/c1-2-3-4-7-11-8-5-6-9-12(11)10-13-12/h1,11H,3-10H2
InChIKeyPVGSKGYVIAJLIN-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.75
Rot. Bonds3

About 4-pent-4-ynyl-1-oxaspiro[2.5]octane

4-pent-4-ynyl-1-oxaspiro[2.5]octane (PubChem CID 24776160) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-pent-4-ynyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name4-pent-4-ynyl-1-oxaspiro[2.5]octane
PubChem CID24776160
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-pent-4-ynyl-1-oxaspiro[2.5]octane
SMILESC#CCCCC1CCCCC12CO2
InChIInChI=1S/C12H18O/c1-2-3-4-7-11-8-5-6-9-12(11)10-13-12/h1,11H,3-10H2
InChIKeyPVGSKGYVIAJLIN-UHFFFAOYSA-N
XLogP2.75
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynyl-1-oxaspiro[2.5]octane?
The IUPAC name of 4-pent-4-ynyl-1-oxaspiro[2.5]octane (CID 24776160) is 4-pent-4-ynyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 4-pent-4-ynyl-1-oxaspiro[2.5]octane?
The canonical SMILES for 4-pent-4-ynyl-1-oxaspiro[2.5]octane is C#CCCCC1CCCCC12CO2.
What is the InChIKey of 4-pent-4-ynyl-1-oxaspiro[2.5]octane?
The InChIKey is PVGSKGYVIAJLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-4-7-11-8-5-6-9-12(11)10-13-12/h1,11H,3-10H2.
What are the key properties of 4-pent-4-ynyl-1-oxaspiro[2.5]octane?
4-pent-4-ynyl-1-oxaspiro[2.5]octane has a molecular weight of 178.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 24776160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).