(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one

C22H26O3 — CID 130368831

IUPAC(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one
SMILESC=C/C(C)=C\C=C(/C)CC(=O)c1ccc2c(c1OC)C=CC(C)(C)O2
InChIInChI=1S/C22H26O3/c1-7-15(2)8-9-16(3)14-19(23)17-10-11-20-18(21(17)24-6)12-13-22(4,5)25-20/h7-13H,1,14H2,2-6H3/b15-8-,16-9+
InChIKeyMILIIDKRSCWZJA-IZKYPSLPSA-N
MW338.45 g/mol
LogP5.53
Rot. Bonds6

About (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one

(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one (PubChem CID 130368831) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one.

Molecular Properties

Compound Name(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one
PubChem CID130368831
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one
SMILESC=C/C(C)=C\C=C(/C)CC(=O)c1ccc2c(c1OC)C=CC(C)(C)O2
InChIInChI=1S/C22H26O3/c1-7-15(2)8-9-16(3)14-19(23)17-10-11-20-18(21(17)24-6)12-13-22(4,5)25-20/h7-13H,1,14H2,2-6H3/b15-8-,16-9+
InChIKeyMILIIDKRSCWZJA-IZKYPSLPSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one with MolForge

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Related Compounds

1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
(6-acetyl-2,2-dimethylchromen-5-yl) acetate
CID 162951359
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)butan-1-one
CID 118199588
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
CID 167082513
[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
CID 163028461
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
N-(1,3-dimethylindazol-6-yl)-5-methoxy-2,2-dimethylchromene-6-carboxamide
CID 171514386
(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane
CID 161356678
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)-2-methylpropan-1-one;2-(3-methoxy-4-methylphenyl)-1-(2,2,5-trimethylchromen-6-yl)ethanone
CID 157442776

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one?
The IUPAC name of (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one (CID 130368831) is (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one.
What is the SMILES notation for (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one?
The canonical SMILES for (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one is C=C/C(C)=C\C=C(/C)CC(=O)c1ccc2c(c1OC)C=CC(C)(C)O2.
What is the InChIKey of (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one?
The InChIKey is MILIIDKRSCWZJA-IZKYPSLPSA-N. The full InChI is InChI=1S/C22H26O3/c1-7-15(2)8-9-16(3)14-19(23)17-10-11-20-18(21(17)24-6)12-13-22(4,5)25-20/h7-13H,1,14H2,2-6H3/b15-8-,16-9+.
What are the key properties of (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one?
(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one has a molecular weight of 338.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one is sourced from PubChem (CID 130368831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).