9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C22H34O2 — CID 139891372

IUPAC9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(OCC1(C)CC2CC1C1C3C=CC(C3)C21)OC1CCCCC1
InChIInChI=1S/C22H34O2/c1-14(24-18-6-4-3-5-7-18)23-13-22(2)12-17-11-19(22)21-16-9-8-15(10-16)20(17)21/h8-9,14-21H,3-7,10-13H2,1-2H3
InChIKeyMZCQWDQOZPMEFC-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.18
Rot. Bonds5

About 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139891372) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139891372
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(OCC1(C)CC2CC1C1C3C=CC(C3)C21)OC1CCCCC1
InChIInChI=1S/C22H34O2/c1-14(24-18-6-4-3-5-7-18)23-13-22(2)12-17-11-19(22)21-16-9-8-15(10-16)20(17)21/h8-9,14-21H,3-7,10-13H2,1-2H3
InChIKeyMZCQWDQOZPMEFC-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.18
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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Related Compounds

9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891367
1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172815465
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
9-(1-cyclohexyloxyethoxy)-2,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 150613051
5-(1-cyclohexyloxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22991726
9-methyl-9-phenylmethoxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139969688
phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807422
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166

Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139891372) is 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CC(OCC1(C)CC2CC1C1C3C=CC(C3)C21)OC1CCCCC1.
What is the InChIKey of 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is MZCQWDQOZPMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-14(24-18-6-4-3-5-7-18)23-13-22(2)12-17-11-19(22)21-16-9-8-15(10-16)20(17)21/h8-9,14-21H,3-7,10-13H2,1-2H3.
What are the key properties of 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 330.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139891372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).