(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

C19H28O3 — CID 6442560

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
InChIKeyLGZSMXJRMTYABD-MDZDMXLPSA-N
MW304.43 g/mol
LogP4.82
Rot. Bonds11

About (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one (PubChem CID 6442560) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
PubChem CID6442560
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
InChIKeyLGZSMXJRMTYABD-MDZDMXLPSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
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-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one (CID 6442560) is (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one is CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The InChIKey is LGZSMXJRMTYABD-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one has a molecular weight of 304.43 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one is sourced from PubChem (CID 6442560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).