7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one

C33H36O6 — CID 145196276

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1.CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H22O3.C14H14O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17;1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h5,7-11,13H,4,6,12H2,1-3H3;3-7,9H,8H2,1-2H3/b15-11+;
InChIKeyALOWCOFHQBNUEG-KRWCAOSLSA-N
MW528.65 g/mol
LogP8.00
Rot. Bonds9

About 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 145196276) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID145196276
Molecular FormulaC33H36O6
Molecular Weight528.65 g/mol
Exact Mass528.25
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1.CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H22O3.C14H14O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17;1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h5,7-11,13H,4,6,12H2,1-3H3;3-7,9H,8H2,1-2H3/b15-11+;
InChIKeyALOWCOFHQBNUEG-KRWCAOSLSA-N
XLogP8.00
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
CID 154699172
7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 122369880
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one (CID 145196276) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one is CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1.CC(C)=CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is ALOWCOFHQBNUEG-KRWCAOSLSA-N. The full InChI is InChI=1S/C19H22O3.C14H14O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17;1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h5,7-11,13H,4,6,12H2,1-3H3;3-7,9H,8H2,1-2H3/b15-11+;.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one?
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 528.65 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 145196276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).