methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C16H22O2 — CID 21339971

IUPACmethyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C)C(C)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-8-11-7-12(16(8,2)15(17)18-3)14-10-5-4-9(6-10)13(11)14/h4-5,8-14H,6-7H2,1-3H3
InChIKeyUSRDEOAETYFOJT-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.89
Rot. Bonds1

About methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 21339971) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID21339971
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C)C(C)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-8-11-7-12(16(8,2)15(17)18-3)14-10-5-4-9(6-10)13(11)14/h4-5,8-14H,6-7H2,1-3H3
InChIKeyUSRDEOAETYFOJT-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.89
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'}

Analyze methyl 4,5-dimethyltetracyclo[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 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 21339971) is methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is COC(=O)C1(C)C(C)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is USRDEOAETYFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-8-11-7-12(16(8,2)15(17)18-3)14-10-5-4-9(6-10)13(11)14/h4-5,8-14H,6-7H2,1-3H3.
What are the key properties of methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 21339971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).