7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one

C19H22O4 — CID 163000554

IUPAC7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CCC(=O)C(C)C
InChIInChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12-13H,4,8,11H2,1-3H3
InChIKeyIEPVFIULOJBBHC-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.12
Rot. Bonds7

About 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one

7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one (PubChem CID 163000554) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
PubChem CID163000554
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CCC(=O)C(C)C
InChIInChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12-13H,4,8,11H2,1-3H3
InChIKeyIEPVFIULOJBBHC-UHFFFAOYSA-N
XLogP4.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
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-[(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-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
CID 92529317
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
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
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430

Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one?
The IUPAC name of 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one (CID 163000554) is 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one.
What is the SMILES notation for 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one?
The canonical SMILES for 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one is CC(=CCOc1ccc2ccc(=O)oc2c1)CCC(=O)C(C)C.
What is the InChIKey of 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one?
The InChIKey is IEPVFIULOJBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12-13H,4,8,11H2,1-3H3.
What are the key properties of 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one?
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one is sourced from PubChem (CID 163000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).