1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane

C13H20O — CID 24806211

IUPAC1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCC#CC12CCCCC1O2
InChIInChI=1S/C13H20O/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3
InChIKeyNOBSHSLWOKXQSP-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.28
Rot. Bonds3

About 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane

1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 24806211) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane
PubChem CID24806211
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCC#CC12CCCCC1O2
InChIInChI=1S/C13H20O/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3
InChIKeyNOBSHSLWOKXQSP-UHFFFAOYSA-N
XLogP3.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.28
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 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane (CID 24806211) is 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane is CCCCCC#CC12CCCCC1O2.
What is the InChIKey of 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NOBSHSLWOKXQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3.
What are the key properties of 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane?
1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 192.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-ynyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 24806211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).