2-ethynyl-3-methoxyoxane

C8H12O2 — CID 74025516

IUPAC2-ethynyl-3-methoxyoxane
SMILESC#CC1OCCCC1OC
InChIInChI=1S/C8H12O2/c1-3-7-8(9-2)5-4-6-10-7/h1,7-8H,4-6H2,2H3
InChIKeyNAHITICFQQRKFA-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.81
Rot. Bonds1

About 2-ethynyl-3-methoxyoxane

2-ethynyl-3-methoxyoxane (PubChem CID 74025516) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-ethynyl-3-methoxyoxane.

Molecular Properties

Compound Name2-ethynyl-3-methoxyoxane
PubChem CID74025516
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-ethynyl-3-methoxyoxane
SMILESC#CC1OCCCC1OC
InChIInChI=1S/C8H12O2/c1-3-7-8(9-2)5-4-6-10-7/h1,7-8H,4-6H2,2H3
InChIKeyNAHITICFQQRKFA-UHFFFAOYSA-N
XLogP0.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.81
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 2-ethynyl-3-methoxyoxane?
The IUPAC name of 2-ethynyl-3-methoxyoxane (CID 74025516) is 2-ethynyl-3-methoxyoxane.
What is the SMILES notation for 2-ethynyl-3-methoxyoxane?
The canonical SMILES for 2-ethynyl-3-methoxyoxane is C#CC1OCCCC1OC.
What is the InChIKey of 2-ethynyl-3-methoxyoxane?
The InChIKey is NAHITICFQQRKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-7-8(9-2)5-4-6-10-7/h1,7-8H,4-6H2,2H3.
What are the key properties of 2-ethynyl-3-methoxyoxane?
2-ethynyl-3-methoxyoxane has a molecular weight of 140.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-methoxyoxane is sourced from PubChem (CID 74025516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).