4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one

C21H36O3 — CID 19887109

IUPAC4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCCCCCCCCC/C=C/C1(C)OOC2CC1CC(=O)C2C
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(3)18-15-19(22)17(2)20(16-18)23-24-21/h13-14,17-18,20H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyZKACNOYSTNGFMV-BUHFOSPRSA-N
MW336.52 g/mol
LogP5.78
Rot. Bonds10

About 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one

4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 19887109) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID19887109
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCCCCCCCCC/C=C/C1(C)OOC2CC1CC(=O)C2C
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(3)18-15-19(22)17(2)20(16-18)23-24-21/h13-14,17-18,20H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyZKACNOYSTNGFMV-BUHFOSPRSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one (CID 19887109) is 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one is CCCCCCCCCC/C=C/C1(C)OOC2CC1CC(=O)C2C.
What is the InChIKey of 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is ZKACNOYSTNGFMV-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(3)18-15-19(22)17(2)20(16-18)23-24-21/h13-14,17-18,20H,4-12,15-16H2,1-3H3/b14-13+.
What are the key properties of 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 336.52 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 19887109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).