3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane

C19H32O — CID 23555982

IUPAC3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane
SMILESC1=CC2CC1CC2CCCCCCCCC1CCOC1
InChIInChI=1S/C19H32O/c1(3-5-7-16-11-12-20-15-16)2-4-6-8-18-13-17-9-10-19(18)14-17/h9-10,16-19H,1-8,11-15H2
InChIKeyYYLDXPKDQPZIPM-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.36
Rot. Bonds9

About 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane

3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane (PubChem CID 23555982) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane.

Molecular Properties

Compound Name3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane
PubChem CID23555982
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane
SMILESC1=CC2CC1CC2CCCCCCCCC1CCOC1
InChIInChI=1S/C19H32O/c1(3-5-7-16-11-12-20-15-16)2-4-6-8-18-13-17-9-10-19(18)14-17/h9-10,16-19H,1-8,11-15H2
InChIKeyYYLDXPKDQPZIPM-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.36
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-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane?
The IUPAC name of 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane (CID 23555982) is 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane.
What is the SMILES notation for 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane?
The canonical SMILES for 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane is C1=CC2CC1CC2CCCCCCCCC1CCOC1.
What is the InChIKey of 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane?
The InChIKey is YYLDXPKDQPZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1(3-5-7-16-11-12-20-15-16)2-4-6-8-18-13-17-9-10-19(18)14-17/h9-10,16-19H,1-8,11-15H2.
What are the key properties of 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane?
3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane has a molecular weight of 276.46 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]oxolane is sourced from PubChem (CID 23555982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).