2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene

C13H14O2 — CID 91753435

IUPAC2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#CCC1C=CC2(CCCO2)O1
InChIInChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3
InChIKeyNJLYCNZOTQCQMC-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.86
Rot. Bonds1

About 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene

2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene (PubChem CID 91753435) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID91753435
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#CCC1C=CC2(CCCO2)O1
InChIInChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3
InChIKeyNJLYCNZOTQCQMC-UHFFFAOYSA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene?
The IUPAC name of 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene (CID 91753435) is 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene.
What is the SMILES notation for 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene?
The canonical SMILES for 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene is CC#CC#CCC1C=CC2(CCCO2)O1.
What is the InChIKey of 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene?
The InChIKey is NJLYCNZOTQCQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3.
What are the key properties of 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene?
2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene has a molecular weight of 202.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene is sourced from PubChem (CID 91753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).