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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 59748043
2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
CID 117069897
3-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanal
CID 59748167
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363
(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate
CID 139807411
2-[5-(2-amino-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetamide;3-[5-(2-amino-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanamide;4-N,5-N-di(ethylidene)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxamide;tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxamide
CID 158805322
3-(2-adamantyl)propanal
CID 130025353
7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139797035
2-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl acetate
CID 59748123
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396

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).