3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane

C17H28O — CID 23555981

IUPAC3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane
SMILESC1=CC2CC1CC2CCCCCCC1CCOC1
InChIInChI=1S/C17H28O/c1(3-5-14-9-10-18-13-14)2-4-6-16-11-15-7-8-17(16)12-15/h7-8,14-17H,1-6,9-13H2
InChIKeyDRFSEJCZSQSOCB-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.58
Rot. Bonds7

About 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane

3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane (PubChem CID 23555981) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane.

Molecular Properties

Compound Name3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane
PubChem CID23555981
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane
SMILESC1=CC2CC1CC2CCCCCCC1CCOC1
InChIInChI=1S/C17H28O/c1(3-5-14-9-10-18-13-14)2-4-6-16-11-15-7-8-17(16)12-15/h7-8,14-17H,1-6,9-13H2
InChIKeyDRFSEJCZSQSOCB-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane?
The IUPAC name of 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane (CID 23555981) is 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane.
What is the SMILES notation for 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane?
The canonical SMILES for 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane is C1=CC2CC1CC2CCCCCCC1CCOC1.
What is the InChIKey of 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane?
The InChIKey is DRFSEJCZSQSOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1(3-5-14-9-10-18-13-14)2-4-6-16-11-15-7-8-17(16)12-15/h7-8,14-17H,1-6,9-13H2.
What are the key properties of 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane?
3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane has a molecular weight of 248.41 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxolane is sourced from PubChem (CID 23555981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).