dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate

C20H28O4 — CID 139750555

IUPACdipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H28O4/c1-3-7-23-18(21)20(19(22)24-8-4-2)11-14-10-15(20)17-13-6-5-12(9-13)16(14)17/h5-6,12-17H,3-4,7-11H2,1-2H3
InChIKeyDPESGPYDHPHYIR-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds6

About dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate

dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate (PubChem CID 139750555) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namedipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
PubChem CID139750555
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namedipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H28O4/c1-3-7-23-18(21)20(19(22)24-8-4-2)11-14-10-15(20)17-13-6-5-12(9-13)16(14)17/h5-6,12-17H,3-4,7-11H2,1-2H3
InChIKeyDPESGPYDHPHYIR-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate?
The IUPAC name of dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate (CID 139750555) is dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate.
What is the SMILES notation for dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate?
The canonical SMILES for dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate is CCCOC(=O)C1(C(=O)OCCC)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate?
The InChIKey is DPESGPYDHPHYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-3-7-23-18(21)20(19(22)24-8-4-2)11-14-10-15(20)17-13-6-5-12(9-13)16(14)17/h5-6,12-17H,3-4,7-11H2,1-2H3.
What are the key properties of dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate?
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate is sourced from PubChem (CID 139750555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).