2-hex-1-ynyloxirane

C8H12O — CID 13226363

IUPAC2-hex-1-ynyloxirane
SMILESCCCCC#CC1CO1
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-8-7-9-8/h8H,2-4,7H2,1H3
InChIKeyVBJBZPBVNUVBLT-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.58
Rot. Bonds2

About 2-hex-1-ynyloxirane

2-hex-1-ynyloxirane (PubChem CID 13226363) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-hex-1-ynyloxirane.

Molecular Properties

Compound Name2-hex-1-ynyloxirane
PubChem CID13226363
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-hex-1-ynyloxirane
SMILESCCCCC#CC1CO1
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-8-7-9-8/h8H,2-4,7H2,1H3
InChIKeyVBJBZPBVNUVBLT-UHFFFAOYSA-N
XLogP1.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyloxirane?
The IUPAC name of 2-hex-1-ynyloxirane (CID 13226363) is 2-hex-1-ynyloxirane.
What is the SMILES notation for 2-hex-1-ynyloxirane?
The canonical SMILES for 2-hex-1-ynyloxirane is CCCCC#CC1CO1.
What is the InChIKey of 2-hex-1-ynyloxirane?
The InChIKey is VBJBZPBVNUVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-3-4-5-6-8-7-9-8/h8H,2-4,7H2,1H3.
What are the key properties of 2-hex-1-ynyloxirane?
2-hex-1-ynyloxirane has a molecular weight of 124.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyloxirane is sourced from PubChem (CID 13226363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).