[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate

C21H40O2 — CID 91693542

IUPAC[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate
SMILESCCCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h14-15,19H,6-13,16-18H2,1-5H3/b15-14+
InChIKeyCBQKZGDNXBUUSF-CCEZHUSRSA-N
MW324.55 g/mol
LogP6.69
Rot. Bonds13

About [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate

[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate (PubChem CID 91693542) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate
PubChem CID91693542
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate
SMILESCCCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h14-15,19H,6-13,16-18H2,1-5H3/b15-14+
InChIKeyCBQKZGDNXBUUSF-CCEZHUSRSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate?
The IUPAC name of [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate (CID 91693542) is [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate is CCCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate?
The InChIKey is CBQKZGDNXBUUSF-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h14-15,19H,6-13,16-18H2,1-5H3/b15-14+.
What are the key properties of [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate?
[(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate has a molecular weight of 324.55 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).