4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C22H32O — CID 117070540

IUPAC4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCCCCCCc1cc2c(cc1CCCCCC)C1C=CC2O1
InChIInChI=1S/C22H32O/c1-3-5-7-9-11-17-15-19-20(22-14-13-21(19)23-22)16-18(17)12-10-8-6-4-2/h13-16,21-22H,3-12H2,1-2H3
InChIKeySBUQYAAHWOACGA-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.61
Rot. Bonds10

About 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 117070540) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID117070540
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCCCCCCc1cc2c(cc1CCCCCC)C1C=CC2O1
InChIInChI=1S/C22H32O/c1-3-5-7-9-11-17-15-19-20(22-14-13-21(19)23-22)16-18(17)12-10-8-6-4-2/h13-16,21-22H,3-12H2,1-2H3
InChIKeySBUQYAAHWOACGA-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.61
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 117070540) is 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is CCCCCCc1cc2c(cc1CCCCCC)C1C=CC2O1.
What is the InChIKey of 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is SBUQYAAHWOACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-3-5-7-9-11-17-15-19-20(22-14-13-21(19)23-22)16-18(17)12-10-8-6-4-2/h13-16,21-22H,3-12H2,1-2H3.
What are the key properties of 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 312.50 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 117070540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).