2-oct-1-ynyloxolane

C12H20O — CID 15274342

IUPAC2-oct-1-ynyloxolane
SMILESCCCCCCC#CC1CCCO1
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h12H,2-6,8,10-11H2,1H3
InChIKeyYIRUXSUGFFPIJB-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.14
Rot. Bonds4

About 2-oct-1-ynyloxolane

2-oct-1-ynyloxolane (PubChem CID 15274342) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-oct-1-ynyloxolane.

Molecular Properties

Compound Name2-oct-1-ynyloxolane
PubChem CID15274342
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-oct-1-ynyloxolane
SMILESCCCCCCC#CC1CCCO1
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h12H,2-6,8,10-11H2,1H3
InChIKeyYIRUXSUGFFPIJB-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-hept-1-ynyloxane
CID 14202456
2-hex-1-ynyloxirane
CID 13226363
dodec-1-ynylcycloheptane
CID 11579803
N-methyl-3-(oxolan-2-yl)prop-2-yn-1-amine
CID 117265086
(2R,3S)-3-iodo-2-oct-1-ynyloxolane
CID 100927304
2-(4-methylpent-1-ynyl)oxolane
CID 171837424
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-hex-1-ynyl-6-methoxyoxane
CID 10997936
henicos-8-yne
CID 22224321
2-tetradecyloxolane
CID 10683364
2-octadeca-2,5,8-triynoxyoxane
CID 11099965
2-undec-1-en-4-yn-3-yloxyoxane
CID 100948235

Frequently Asked Questions

What is the IUPAC name of 2-oct-1-ynyloxolane?
The IUPAC name of 2-oct-1-ynyloxolane (CID 15274342) is 2-oct-1-ynyloxolane.
What is the SMILES notation for 2-oct-1-ynyloxolane?
The canonical SMILES for 2-oct-1-ynyloxolane is CCCCCCC#CC1CCCO1.
What is the InChIKey of 2-oct-1-ynyloxolane?
The InChIKey is YIRUXSUGFFPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h12H,2-6,8,10-11H2,1H3.
What are the key properties of 2-oct-1-ynyloxolane?
2-oct-1-ynyloxolane has a molecular weight of 180.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-1-ynyloxolane is sourced from PubChem (CID 15274342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).