(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H26O2 — CID 22967750

IUPAC(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C=CCC1
InChIInChI=1S/C20H26O2/c1-2-20(7-3-4-8-20)22-19(21)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h3,5-7,12-18H,2,4,8-11H2,1H3
InChIKeyDTHYWCPOLQRNPR-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.12
Rot. Bonds3

About (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 22967750) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID22967750
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C=CCC1
InChIInChI=1S/C20H26O2/c1-2-20(7-3-4-8-20)22-19(21)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h3,5-7,12-18H,2,4,8-11H2,1H3
InChIKeyDTHYWCPOLQRNPR-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.12
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 22967750) is (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C=CCC1.
What is the InChIKey of (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is DTHYWCPOLQRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-2-20(7-3-4-8-20)22-19(21)16-11-14-10-15(16)18-13-6-5-12(9-13)17(14)18/h3,5-7,12-18H,2,4,8-11H2,1H3.
What are the key properties of (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 22967750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).