2-hept-6-ynoxyoxane

C12H20O2 — CID 558920

IUPAC2-hept-6-ynoxyoxane
SMILESC#CCCCCCOC1CCCCO1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-7-10-13-12-9-6-8-11-14-12/h1,12H,3-11H2
InChIKeyWLPJTJJRPMDXJX-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.72
Rot. Bonds6

About 2-hept-6-ynoxyoxane

2-hept-6-ynoxyoxane (PubChem CID 558920) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-hept-6-ynoxyoxane.

Molecular Properties

Compound Name2-hept-6-ynoxyoxane
PubChem CID558920
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-hept-6-ynoxyoxane
SMILESC#CCCCCCOC1CCCCO1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-7-10-13-12-9-6-8-11-14-12/h1,12H,3-11H2
InChIKeyWLPJTJJRPMDXJX-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-ynoxyoxane?
The IUPAC name of 2-hept-6-ynoxyoxane (CID 558920) is 2-hept-6-ynoxyoxane.
What is the SMILES notation for 2-hept-6-ynoxyoxane?
The canonical SMILES for 2-hept-6-ynoxyoxane is C#CCCCCCOC1CCCCO1.
What is the InChIKey of 2-hept-6-ynoxyoxane?
The InChIKey is WLPJTJJRPMDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-7-10-13-12-9-6-8-11-14-12/h1,12H,3-11H2.
What are the key properties of 2-hept-6-ynoxyoxane?
2-hept-6-ynoxyoxane has a molecular weight of 196.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-ynoxyoxane is sourced from PubChem (CID 558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).