dodec-7-enal

C12H22O — CID 3017459

IUPACdodec-7-enal
SMILESCCCCC=CCCCCCC=O
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3
InChIKeyHTUHYXDEKCWDCI-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.88
Rot. Bonds9

About dodec-7-enal

dodec-7-enal (PubChem CID 3017459) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is dodec-7-enal.

Molecular Properties

Compound Namedodec-7-enal
PubChem CID3017459
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Namedodec-7-enal
SMILESCCCCC=CCCCCCC=O
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3
InChIKeyHTUHYXDEKCWDCI-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 dodec-7-enal?
The IUPAC name of dodec-7-enal (CID 3017459) is dodec-7-enal.
What is the SMILES notation for dodec-7-enal?
The canonical SMILES for dodec-7-enal is CCCCC=CCCCCCC=O.
What is the InChIKey of dodec-7-enal?
The InChIKey is HTUHYXDEKCWDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of dodec-7-enal?
dodec-7-enal has a molecular weight of 182.31 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-7-enal is sourced from PubChem (CID 3017459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).