methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H34O4 — CID 157081451

IUPACmethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C)CC2C=CC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H14O2/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-10(9(11)12-2)6-7-3-4-8(10)5-7/h3-4,8-13H,5-7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyADPCPGVHYKVMLV-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.41
Rot. Bonds2

About methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 157081451) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID157081451
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namemethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C)CC2C=CC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H14O2/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-10(9(11)12-2)6-7-3-4-8(10)5-7/h3-4,8-13H,5-7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyADPCPGVHYKVMLV-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 157081451) is methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is COC(=O)C1(C)CC2C=CC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ADPCPGVHYKVMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C10H14O2/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-10(9(11)12-2)6-7-3-4-8(10)5-7/h3-4,8-13H,5-7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 157081451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).