(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C22H28O4 — CID 71472183

IUPAC(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1O
InChIInChI=1S/C22H28O4/c1-15-7-6-12-22(2,3)18(15)11-10-17(23)9-8-16-13-19(25-4)21(24)20(14-16)26-5/h8-11,13-14,24H,6-7,12H2,1-5H3/b9-8+,11-10+
InChIKeyUXASDRVSRFWWJJ-BNFZFUHLSA-N
MW356.46 g/mol
LogP5.07
Rot. Bonds6

About (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 71472183) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID71472183
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1O
InChIInChI=1S/C22H28O4/c1-15-7-6-12-22(2,3)18(15)11-10-17(23)9-8-16-13-19(25-4)21(24)20(14-16)26-5/h8-11,13-14,24H,6-7,12H2,1-5H3/b9-8+,11-10+
InChIKeyUXASDRVSRFWWJJ-BNFZFUHLSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71456577
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591341
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 74974644
1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene
CID 54242128
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 71472183) is (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1O.
What is the InChIKey of (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is UXASDRVSRFWWJJ-BNFZFUHLSA-N. The full InChI is InChI=1S/C22H28O4/c1-15-7-6-12-22(2,3)18(15)11-10-17(23)9-8-16-13-19(25-4)21(24)20(14-16)26-5/h8-11,13-14,24H,6-7,12H2,1-5H3/b9-8+,11-10+.
What are the key properties of (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 356.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 71472183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).