phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

C22H26O2 — CID 139807422

IUPACphenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCC1(CCC(=O)Oc2ccccc2)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H26O2/c1-22(10-9-19(23)24-17-5-3-2-4-6-17)13-16-12-18(22)21-15-8-7-14(11-15)20(16)21/h2-8,14-16,18,20-21H,9-13H2,1H3
InChIKeyMJFWKZFTABEVHE-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.86
Rot. Bonds4

About phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (PubChem CID 139807422) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.

Molecular Properties

Compound Namephenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
PubChem CID139807422
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Namephenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCC1(CCC(=O)Oc2ccccc2)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H26O2/c1-22(10-9-19(23)24-17-5-3-2-4-6-17)13-16-12-18(22)21-15-8-7-14(11-15)20(16)21/h2-8,14-16,18,20-21H,9-13H2,1H3
InChIKeyMJFWKZFTABEVHE-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.86
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate 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 phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The IUPAC name of phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (CID 139807422) is phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.
What is the SMILES notation for phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The canonical SMILES for phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is CC1(CCC(=O)Oc2ccccc2)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The InChIKey is MJFWKZFTABEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-22(10-9-19(23)24-17-5-3-2-4-6-17)13-16-12-18(22)21-15-8-7-14(11-15)20(16)21/h2-8,14-16,18,20-21H,9-13H2,1H3.
What are the key properties of phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate has a molecular weight of 322.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is sourced from PubChem (CID 139807422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).