10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile

C16H21NO2 — CID 139828820

IUPAC10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile
SMILESCC(C)(C)OC1C(C#N)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-14-10(7-17)13-11-8-4-5-9(6-8)12(11)15(14)18-13/h4-5,8-15H,6H2,1-3H3
InChIKeySSWDPQOIIPXJSM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.53
Rot. Bonds1

About 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile

10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile (PubChem CID 139828820) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile.

Molecular Properties

Compound Name10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile
PubChem CID139828820
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile
SMILESCC(C)(C)OC1C(C#N)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-14-10(7-17)13-11-8-4-5-9(6-8)12(11)15(14)18-13/h4-5,8-15H,6H2,1-3H3
InChIKeySSWDPQOIIPXJSM-UHFFFAOYSA-N
XLogP2.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile?
The IUPAC name of 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile (CID 139828820) is 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile.
What is the SMILES notation for 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile?
The canonical SMILES for 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile is CC(C)(C)OC1C(C#N)C2OC1C1C3C=CC(C3)C21.
What is the InChIKey of 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile?
The InChIKey is SSWDPQOIIPXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)19-14-10(7-17)13-11-8-4-5-9(6-8)12(11)15(14)18-13/h4-5,8-15H,6H2,1-3H3.
What are the key properties of 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile?
10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile is sourced from PubChem (CID 139828820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).