bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C22H30O2 — CID 170852070

IUPACbicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESC1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,6-7H,3-5H2
InChIKeyICLYVTVMUISLKS-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.62
Rot. Bonds1

About bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 170852070) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID170852070
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Namebicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESC1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,6-7H,3-5H2
InChIKeyICLYVTVMUISLKS-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 170852070) is bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is C1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ICLYVTVMUISLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 170852070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).