(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

C26H32O2 — CID 172794118

IUPAC(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCCC1(OC(=O)c2ccc(C3CC4CC3C3C5C=CC(C5)C43)cc2)CCCC1
InChIInChI=1S/C26H32O2/c1-2-26(11-3-4-12-26)28-25(27)17-7-5-16(6-8-17)21-14-20-15-22(21)24-19-10-9-18(13-19)23(20)24/h5-10,18-24H,2-4,11-15H2,1H3
InChIKeyPYUGMAHVWQOIFL-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.13
Rot. Bonds4

About (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (PubChem CID 172794118) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
PubChem CID172794118
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCCC1(OC(=O)c2ccc(C3CC4CC3C3C5C=CC(C5)C43)cc2)CCCC1
InChIInChI=1S/C26H32O2/c1-2-26(11-3-4-12-26)28-25(27)17-7-5-16(6-8-17)21-14-20-15-22(21)24-19-10-9-18(13-19)23(20)24/h5-10,18-24H,2-4,11-15H2,1H3
InChIKeyPYUGMAHVWQOIFL-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.13
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-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The IUPAC name of (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (CID 172794118) is (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.
What is the SMILES notation for (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The canonical SMILES for (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is CCC1(OC(=O)c2ccc(C3CC4CC3C3C5C=CC(C5)C43)cc2)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The InChIKey is PYUGMAHVWQOIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-2-26(11-3-4-12-26)28-25(27)17-7-5-16(6-8-17)21-14-20-15-22(21)24-19-10-9-18(13-19)23(20)24/h5-10,18-24H,2-4,11-15H2,1H3.
What are the key properties of (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate has a molecular weight of 376.54 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is sourced from PubChem (CID 172794118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).