5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one

C16H18O5 — CID 162939847

IUPAC5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)ccoc2c1OCC=C(C)C
InChIInChI=1S/C16H18O5/c1-10(2)5-7-20-15-13(19-4)9-12(18-3)14-11(17)6-8-21-16(14)15/h5-6,8-9H,7H2,1-4H3
InChIKeyUDXPSNKJOKMSBL-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.16
Rot. Bonds5

About 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one

5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one (PubChem CID 162939847) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one
PubChem CID162939847
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)ccoc2c1OCC=C(C)C
InChIInChI=1S/C16H18O5/c1-10(2)5-7-20-15-13(19-4)9-12(18-3)14-11(17)6-8-21-16(14)15/h5-6,8-9H,7H2,1-4H3
InChIKeyUDXPSNKJOKMSBL-UHFFFAOYSA-N
XLogP3.16
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one?
The IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one (CID 162939847) is 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one is COc1cc(OC)c2c(=O)ccoc2c1OCC=C(C)C.
What is the InChIKey of 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one?
The InChIKey is UDXPSNKJOKMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-10(2)5-7-20-15-13(19-4)9-12(18-3)14-11(17)6-8-21-16(14)15/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one?
5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one has a molecular weight of 290.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one is sourced from PubChem (CID 162939847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).