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

C19H30O2 — CID 139891367

IUPAC9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H30O2/c1-4-5-8-20-12(2)21-19(3)11-15-10-16(19)18-14-7-6-13(9-14)17(15)18/h6-7,12-18H,4-5,8-11H2,1-3H3
InChIKeyHDELLHMYPJNOOJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.40
Rot. Bonds6

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

9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139891367) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139891367
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H30O2/c1-4-5-8-20-12(2)21-19(3)11-15-10-16(19)18-14-7-6-13(9-14)17(15)18/h6-7,12-18H,4-5,8-11H2,1-3H3
InChIKeyHDELLHMYPJNOOJ-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891333
9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891389
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
9-methyl-9-phenylmethoxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139969688
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166
9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891372
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
CID 139750555
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23593422
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438

Frequently Asked Questions

What is the IUPAC name of 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139891367) is 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CCCCOC(C)OC1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is HDELLHMYPJNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-5-8-20-12(2)21-19(3)11-15-10-16(19)18-14-7-6-13(9-14)17(15)18/h6-7,12-18H,4-5,8-11H2,1-3H3.
What are the key properties of 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 290.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139891367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).