(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one

C20H30O3 — CID 91721121

IUPAC(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+
InChIKeyZNOLGYFCFIVHQI-ZHACJKMWSA-N
MW318.46 g/mol
LogP5.12
Rot. Bonds12

About (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one

(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one (PubChem CID 91721121) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one
PubChem CID91721121
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+
InChIKeyZNOLGYFCFIVHQI-ZHACJKMWSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one (CID 91721121) is (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one is CCCCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one?
The InChIKey is ZNOLGYFCFIVHQI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one?
(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one has a molecular weight of 318.46 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one is sourced from PubChem (CID 91721121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).