(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal

C26H48O2 — CID 87784198

IUPAC(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal
SMILESCC(C)=CCCC(C)CCCC(C)C=O.CCCCCCCC/C=C/CC=O
InChIInChI=1S/C14H26O.C12H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h7,11,13-14H,5-6,8-10H2,1-4H3;9-10,12H,2-8,11H2,1H3/b;10-9+
InChIKeyWOUZUBKELBZVRM-GMOHPMBGSA-N
MW392.67 g/mol
LogP8.26
Rot. Bonds17

About (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal

(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal (PubChem CID 87784198) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal.

Molecular Properties

Compound Name(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal
PubChem CID87784198
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal
SMILESCC(C)=CCCC(C)CCCC(C)C=O.CCCCCCCC/C=C/CC=O
InChIInChI=1S/C14H26O.C12H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h7,11,13-14H,5-6,8-10H2,1-4H3;9-10,12H,2-8,11H2,1H3/b;10-9+
InChIKeyWOUZUBKELBZVRM-GMOHPMBGSA-N
XLogP8.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-3-enal;2,6,10-trimethylundec-9-enal?
The IUPAC name of (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal (CID 87784198) is (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal.
What is the SMILES notation for (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal?
The canonical SMILES for (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal is CC(C)=CCCC(C)CCCC(C)C=O.CCCCCCCC/C=C/CC=O.
What is the InChIKey of (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal?
The InChIKey is WOUZUBKELBZVRM-GMOHPMBGSA-N. The full InChI is InChI=1S/C14H26O.C12H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h7,11,13-14H,5-6,8-10H2,1-4H3;9-10,12H,2-8,11H2,1H3/b;10-9+.
What are the key properties of (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal?
(E)-dodec-3-enal;2,6,10-trimethylundec-9-enal has a molecular weight of 392.67 g/mol, XLogP of 8.26, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-dodec-3-enal;2,6,10-trimethylundec-9-enal is sourced from PubChem (CID 87784198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).