9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C22H34O2 — CID 150613051

IUPAC9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(OC1CCCCC1)OC1(C)CC2CC1C1C3C=CC(C3)C21C
InChIInChI=1S/C22H34O2/c1-14(23-18-7-5-4-6-8-18)24-21(2)13-17-12-19(21)20-15-9-10-16(11-15)22(17,20)3/h9-10,14-20H,4-8,11-13H2,1-3H3
InChIKeyIUHYYGFRNHQLHZ-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.33
Rot. Bonds4

About 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 150613051) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID150613051
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(OC1CCCCC1)OC1(C)CC2CC1C1C3C=CC(C3)C21C
InChIInChI=1S/C22H34O2/c1-14(23-18-7-5-4-6-8-18)24-21(2)13-17-12-19(21)20-15-9-10-16(11-15)22(17,20)3/h9-10,14-20H,4-8,11-13H2,1-3H3
InChIKeyIUHYYGFRNHQLHZ-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 150613051) is 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CC(OC1CCCCC1)OC1(C)CC2CC1C1C3C=CC(C3)C21C.
What is the InChIKey of 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is IUHYYGFRNHQLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-14(23-18-7-5-4-6-8-18)24-21(2)13-17-12-19(21)20-15-9-10-16(11-15)22(17,20)3/h9-10,14-20H,4-8,11-13H2,1-3H3.
What are the key properties of 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 330.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 150613051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).