3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal

C17H22O2 — CID 59748033

IUPAC3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal
SMILESO=CCCC1C(CC=O)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O2/c18-6-1-2-12-13(5-7-19)15-9-14(12)16-10-3-4-11(8-10)17(15)16/h3-4,6-7,10-17H,1-2,5,8-9H2
InChIKeyBPKUXZLGIMGLKS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.87
Rot. Bonds5

About 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal

3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal (PubChem CID 59748033) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal.

Molecular Properties

Compound Name3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal
PubChem CID59748033
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal
SMILESO=CCCC1C(CC=O)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O2/c18-6-1-2-12-13(5-7-19)15-9-14(12)16-10-3-4-11(8-10)17(15)16/h3-4,6-7,10-17H,1-2,5,8-9H2
InChIKeyBPKUXZLGIMGLKS-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal?
The IUPAC name of 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal (CID 59748033) is 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal.
What is the SMILES notation for 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal?
The canonical SMILES for 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal is O=CCCC1C(CC=O)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal?
The InChIKey is BPKUXZLGIMGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c18-6-1-2-12-13(5-7-19)15-9-14(12)16-10-3-4-11(8-10)17(15)16/h3-4,6-7,10-17H,1-2,5,8-9H2.
What are the key properties of 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal?
3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal has a molecular weight of 258.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal is sourced from PubChem (CID 59748033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).