2-ethynyl-1-oxaspiro[2.5]octane

C9H12O — CID 11105417

IUPAC2-ethynyl-1-oxaspiro[2.5]octane
SMILESC#CC1OC12CCCCC2
InChIInChI=1S/C9H12O/c1-2-8-9(10-8)6-4-3-5-7-9/h1,8H,3-7H2
InChIKeyAUEXMZXFDPSELP-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.72
Rot. Bonds

About 2-ethynyl-1-oxaspiro[2.5]octane

2-ethynyl-1-oxaspiro[2.5]octane (PubChem CID 11105417) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-ethynyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name2-ethynyl-1-oxaspiro[2.5]octane
PubChem CID11105417
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-ethynyl-1-oxaspiro[2.5]octane
SMILESC#CC1OC12CCCCC2
InChIInChI=1S/C9H12O/c1-2-8-9(10-8)6-4-3-5-7-9/h1,8H,3-7H2
InChIKeyAUEXMZXFDPSELP-UHFFFAOYSA-N
XLogP1.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Heptynyl)-1-oxaspiro(2.5)octane
CID 327313
2-Methyl-1-oxaspiro[2.5]octane
CID 10855461
7-Oxabicyclo[4.1.0]heptane, 1-ethynyl-
CID 10942405
(1R,6R)-1-ethynyl-7-oxabicyclo[4.1.0]heptane
CID 12652865
(1S,6S)-1-prop-1-ynyl-7-oxabicyclo[4.1.0]heptane
CID 10942490
2-[(1-Prop-2-ynoxycyclohexyl)methyl]oxirane
CID 11557456
(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane
CID 11815345
(2R,3S)-2-cyclohexyl-3-ethynyloxirane
CID 12130286
7-Oxabicyclo[4.1.0]heptane, 1-(1-propynyl)-
CID 12271366
7-Oxabicyclo[4.1.0]heptane, 1-(1-propynyl)-, (1R,6R)-
CID 12271367
(2R)-2-cyclohexyl-3-ethynyloxirane
CID 101161141
(2S,3S)-2-cyclohexyl-3-ethynyloxirane
CID 101356022

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-oxaspiro[2.5]octane?
The IUPAC name of 2-ethynyl-1-oxaspiro[2.5]octane (CID 11105417) is 2-ethynyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 2-ethynyl-1-oxaspiro[2.5]octane?
The canonical SMILES for 2-ethynyl-1-oxaspiro[2.5]octane is C#CC1OC12CCCCC2.
What is the InChIKey of 2-ethynyl-1-oxaspiro[2.5]octane?
The InChIKey is AUEXMZXFDPSELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-8-9(10-8)6-4-3-5-7-9/h1,8H,3-7H2.
What are the key properties of 2-ethynyl-1-oxaspiro[2.5]octane?
2-ethynyl-1-oxaspiro[2.5]octane has a molecular weight of 136.19 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 11105417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).