1,3-dibenzylcyclooctane

C22H28 — CID 3045388

IUPAC1,3-dibenzylcyclooctane
SMILESc1ccc(CC2CCCCCC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H28/c1-4-10-19(11-5-1)16-21-14-8-3-9-15-22(18-21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-22H,3,8-9,14-18H2
InChIKeyZFXBBFYZXNUGPK-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.06
Rot. Bonds4

About 1,3-dibenzylcyclooctane

1,3-dibenzylcyclooctane (PubChem CID 3045388) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1,3-dibenzylcyclooctane.

Molecular Properties

Compound Name1,3-dibenzylcyclooctane
PubChem CID3045388
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name1,3-dibenzylcyclooctane
SMILESc1ccc(CC2CCCCCC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H28/c1-4-10-19(11-5-1)16-21-14-8-3-9-15-22(18-21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-22H,3,8-9,14-18H2
InChIKeyZFXBBFYZXNUGPK-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzylcyclooctane?
The IUPAC name of 1,3-dibenzylcyclooctane (CID 3045388) is 1,3-dibenzylcyclooctane.
What is the SMILES notation for 1,3-dibenzylcyclooctane?
The canonical SMILES for 1,3-dibenzylcyclooctane is c1ccc(CC2CCCCCC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1,3-dibenzylcyclooctane?
The InChIKey is ZFXBBFYZXNUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-4-10-19(11-5-1)16-21-14-8-3-9-15-22(18-21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-22H,3,8-9,14-18H2.
What are the key properties of 1,3-dibenzylcyclooctane?
1,3-dibenzylcyclooctane has a molecular weight of 292.47 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylcyclooctane is sourced from PubChem (CID 3045388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).