7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene

C13H18O2 — CID 10943654

IUPAC7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC#CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C13H18O2/c1-5-11-10(2)6-7-13(12(11,3)4)14-8-9-15-13/h1H,6-9H2,2-4H3
InChIKeyQWBOLLCISYAWCK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds

About 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene

7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 10943654) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID10943654
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC#CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C13H18O2/c1-5-11-10(2)6-7-13(12(11,3)4)14-8-9-15-13/h1H,6-9H2,2-4H3
InChIKeyQWBOLLCISYAWCK-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
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 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene (CID 10943654) is 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene is C#CC1=C(C)CCC2(OCCO2)C1(C)C.
What is the InChIKey of 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is QWBOLLCISYAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-11-10(2)6-7-13(12(11,3)4)14-8-9-15-13/h1H,6-9H2,2-4H3.
What are the key properties of 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene?
7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 206.28 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 10943654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).