(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

C19H28O4 — CID 163096599

IUPAC(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
SMILESCCCCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-16(20)11-12-17(21)10-8-15-9-13-18(22)19(14-15)23-2/h9,11-14,16,20,22H,3-8,10H2,1-2H3/b12-11+/t16-/m1/s1
InChIKeySPNZMFIZAHJVFR-LPQFERQCSA-N
MW320.43 g/mol
LogP3.79
Rot. Bonds11

About (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one (PubChem CID 163096599) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one.

Molecular Properties

Compound Name(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
PubChem CID163096599
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
SMILESCCCCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-16(20)11-12-17(21)10-8-15-9-13-18(22)19(14-15)23-2/h9,11-14,16,20,22H,3-8,10H2,1-2H3/b12-11+/t16-/m1/s1
InChIKeySPNZMFIZAHJVFR-LPQFERQCSA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
CID 162992175
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
4-[3-(3-hydroxydodecoxy)propyl]-2-methoxyphenol
CID 137432163
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CID 11989921

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The IUPAC name of (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one (CID 163096599) is (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one.
What is the SMILES notation for (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The canonical SMILES for (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one is CCCCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
The InChIKey is SPNZMFIZAHJVFR-LPQFERQCSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-5-6-7-16(20)11-12-17(21)10-8-15-9-13-18(22)19(14-15)23-2/h9,11-14,16,20,22H,3-8,10H2,1-2H3/b12-11+/t16-/m1/s1.
What are the key properties of (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one?
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one has a molecular weight of 320.43 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one is sourced from PubChem (CID 163096599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).