9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C19H30O2 — CID 139891389

IUPAC9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H30O2/c1-3-4-7-20-12(2)21-11-16-9-15-10-17(16)19-14-6-5-13(8-14)18(15)19/h5-6,12-19H,3-4,7-11H2,1-2H3
InChIKeyLPNVWQGGXGYQIB-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.26
Rot. Bonds7

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

9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139891389) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139891389
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H30O2/c1-3-4-7-20-12(2)21-11-16-9-15-10-17(16)19-14-6-5-13(8-14)18(15)19/h5-6,12-19H,3-4,7-11H2,1-2H3
InChIKeyLPNVWQGGXGYQIB-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139891389) is 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CCCCOC(C)OCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is LPNVWQGGXGYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-7-20-12(2)21-11-16-9-15-10-17(16)19-14-6-5-13(8-14)18(15)19/h5-6,12-19H,3-4,7-11H2,1-2H3.
What are the key properties of 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 290.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139891389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).