9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C20H28F2O — CID 150518517

IUPAC9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCC1(OC(F)(F)C2CC3CC2C2C4C=CC(C4)C32)CCCC1
InChIInChI=1S/C20H28F2O/c1-2-19(7-3-4-8-19)23-20(21,22)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h5-6,12-18H,2-4,7-11H2,1H3
InChIKeyIBIGONPNQHYJKY-UHFFFAOYSA-N
MW322.44 g/mol
LogP5.41
Rot. Bonds4

About 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 150518517) has the molecular formula C20H28F2O and a molecular weight of 322.44 g/mol. Its IUPAC name is 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID150518517
Molecular FormulaC20H28F2O
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCC1(OC(F)(F)C2CC3CC2C2C4C=CC(C4)C32)CCCC1
InChIInChI=1S/C20H28F2O/c1-2-19(7-3-4-8-19)23-20(21,22)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h5-6,12-18H,2-4,7-11H2,1H3
InChIKeyIBIGONPNQHYJKY-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
9-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 58779442
(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794118
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172715167
tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
CID 88871327
ethoxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)silane
CID 154080236
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172730813
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244

Frequently Asked Questions

What is the IUPAC name of 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 150518517) is 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CCC1(OC(F)(F)C2CC3CC2C2C4C=CC(C4)C32)CCCC1.
What is the InChIKey of 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is IBIGONPNQHYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O/c1-2-19(7-3-4-8-19)23-20(21,22)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h5-6,12-18H,2-4,7-11H2,1H3.
What are the key properties of 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 322.44 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-ethylcyclopentyl)oxy-difluoromethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 150518517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).