9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione

C16H20O2 — CID 172773786

IUPAC9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
SMILESCCCCC1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C16H20O2/c1-2-3-4-8-7-11-13-9-5-6-10(15(9)17)14(13)12(8)16(11)18/h5-6,8-14H,2-4,7H2,1H3
InChIKeyNHSZJKXQBRBOKQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.63
Rot. Bonds3

About 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione

9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione (PubChem CID 172773786) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione.

Molecular Properties

Compound Name9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
PubChem CID172773786
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
SMILESCCCCC1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C16H20O2/c1-2-3-4-8-7-11-13-9-5-6-10(15(9)17)14(13)12(8)16(11)18/h5-6,8-14H,2-4,7H2,1H3
InChIKeyNHSZJKXQBRBOKQ-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172694859
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673
cis-(1S,2S)-2-butylcyclopropan-1-ol
CID 14453674
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
5-pentoxybicyclo[2.2.1]hept-2-en-7-one
CID 172805896
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 142663931
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11544105
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146

Frequently Asked Questions

What is the IUPAC name of 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The IUPAC name of 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione (CID 172773786) is 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione.
What is the SMILES notation for 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The canonical SMILES for 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione is CCCCC1CC2C(=O)C1C1C3C=CC(C3=O)C21.
What is the InChIKey of 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The InChIKey is NHSZJKXQBRBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-4-8-7-11-13-9-5-6-10(15(9)17)14(13)12(8)16(11)18/h5-6,8-14H,2-4,7H2,1H3.
What are the key properties of 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione has a molecular weight of 244.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione is sourced from PubChem (CID 172773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).