8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane

C13H20O2 — CID 19739407

IUPAC8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane
SMILESCCCC#CC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O2/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-11-15-13/h12H,2-3,6-11H2,1H3
InChIKeyPFMAHTFPRKOLNO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.72
Rot. Bonds1

About 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane

8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane (PubChem CID 19739407) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane
PubChem CID19739407
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane
SMILESCCCC#CC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O2/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-11-15-13/h12H,2-3,6-11H2,1H3
InChIKeyPFMAHTFPRKOLNO-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane (CID 19739407) is 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane is CCCC#CC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is PFMAHTFPRKOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-11-15-13/h12H,2-3,6-11H2,1H3.
What are the key properties of 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane?
8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 208.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pent-1-ynyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 19739407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).