phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate

C20H22O2 — CID 70007912

IUPACphenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(C(=O)Oc2ccccc2)CCC2C(C1)C13C=CC2(C1)C3
InChIInChI=1S/C20H22O2/c1-18(17(21)22-14-5-3-2-4-6-14)8-7-15-16(11-18)20-10-9-19(15,12-20)13-20/h2-6,9-10,15-16H,7-8,11-13H2,1H3
InChIKeyCVYQTYBVVHIWDJ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.36
Rot. Bonds2

About phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate

phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate (PubChem CID 70007912) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namephenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate
PubChem CID70007912
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Namephenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(C(=O)Oc2ccccc2)CCC2C(C1)C13C=CC2(C1)C3
InChIInChI=1S/C20H22O2/c1-18(17(21)22-14-5-3-2-4-6-14)8-7-15-16(11-18)20-10-9-19(15,12-20)13-20/h2-6,9-10,15-16H,7-8,11-13H2,1H3
InChIKeyCVYQTYBVVHIWDJ-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate (CID 70007912) is phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate is CC1(C(=O)Oc2ccccc2)CCC2C(C1)C13C=CC2(C1)C3.
What is the InChIKey of phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is CVYQTYBVVHIWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-18(17(21)22-14-5-3-2-4-6-14)8-7-15-16(11-18)20-10-9-19(15,12-20)13-20/h2-6,9-10,15-16H,7-8,11-13H2,1H3.
What are the key properties of phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate?
phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 70007912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).