methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene

C25H32O2 — CID 170852071

IUPACmethyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H12/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2
InChIKeyQXCKZZXBMHVLSC-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.03
Rot. Bonds1

About methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene

methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 170852071) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namemethyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID170852071
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Namemethyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H12/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2
InChIKeyQXCKZZXBMHVLSC-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.03
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-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 170852071) is methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is QXCKZZXBMHVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C10H12/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2.
What are the key properties of methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 364.53 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 170852071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).