5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one

C16H18O4 — CID 5321960

IUPAC5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C
InChIInChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3
InChIKeyKRQHZFHWEAJPNO-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.32
Rot. Bonds4

About 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one

5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 5321960) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID5321960
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C
InChIInChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3
InChIKeyKRQHZFHWEAJPNO-UHFFFAOYSA-N
XLogP3.32
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one (CID 5321960) is 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one is COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C.
What is the InChIKey of 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is KRQHZFHWEAJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3.
What are the key properties of 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one?
5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 5321960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).