(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C22H30O2 — CID 21136915

IUPAC(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1C2CC(C3C4C=CC(C4)C23)C1(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C22H30O2/c1-13-16-12-17(19-15-8-7-14(11-15)18(16)19)22(13,3)20(23)24-21(2)9-5-4-6-10-21/h5,7-9,13-19H,4,6,10-12H2,1-3H3
InChIKeyMAXJKXIUOMWZIT-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.76
Rot. Bonds2

About (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 21136915) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID21136915
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1C2CC(C3C4C=CC(C4)C23)C1(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C22H30O2/c1-13-16-12-17(19-15-8-7-14(11-15)18(16)19)22(13,3)20(23)24-21(2)9-5-4-6-10-21/h5,7-9,13-19H,4,6,10-12H2,1-3H3
InChIKeyMAXJKXIUOMWZIT-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.76
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 (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

8-Methyl-8-methoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodec-3-ene
CID 18784409
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 170852070
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
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
Tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797070
Tert-butyl 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139805783
Tert-butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 140475959
2,2,2-Trifluoroethyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 145829379
2-Methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl octahydro-3ah-4,7-methanoindene-3a-carboxylate
CID 185245
2,2,2-Trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 159615025
8-t-Butoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodeca-3-ene
CID 15538966
8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl-5-norbornene-2-carboxylate
CID 18003142

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 21136915) is (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC1C2CC(C3C4C=CC(C4)C23)C1(C)C(=O)OC1(C)C=CCCC1.
What is the InChIKey of (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is MAXJKXIUOMWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-13-16-12-17(19-15-8-7-14(11-15)18(16)19)22(13,3)20(23)24-21(2)9-5-4-6-10-21/h5,7-9,13-19H,4,6,10-12H2,1-3H3.
What are the key properties of (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-2-en-1-yl) 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 21136915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).