8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene

C23H28 — CID 102005238

IUPAC8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESCCCCC1=C(CCCC)c2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H28/c1-3-5-11-18-17-19-12-7-8-14-21(19)23-16-10-9-15-22(23)20(18)13-6-4-2/h7-10,12,14-16H,3-6,11,13,17H2,1-2H3
InChIKeyJMZOKFLSNWMKFV-UHFFFAOYSA-N
MW304.48 g/mol
LogP7.04
Rot. Bonds6

About 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene

8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene (PubChem CID 102005238) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene.

Molecular Properties

Compound Name8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
PubChem CID102005238
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESCCCCC1=C(CCCC)c2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H28/c1-3-5-11-18-17-19-12-7-8-14-21(19)23-16-10-9-15-22(23)20(18)13-6-4-2/h7-10,12,14-16H,3-6,11,13,17H2,1-2H3
InChIKeyJMZOKFLSNWMKFV-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The IUPAC name of 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene (CID 102005238) is 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene.
What is the SMILES notation for 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The canonical SMILES for 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene is CCCCC1=C(CCCC)c2ccccc2-c2ccccc2C1.
What is the InChIKey of 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The InChIKey is JMZOKFLSNWMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28/c1-3-5-11-18-17-19-12-7-8-14-21(19)23-16-10-9-15-22(23)20(18)13-6-4-2/h7-10,12,14-16H,3-6,11,13,17H2,1-2H3.
What are the key properties of 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene has a molecular weight of 304.48 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene is sourced from PubChem (CID 102005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).