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

C16H16O5 — CID 616303

IUPAC5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C
InChIInChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3
InChIKeyJEDBBFHVVHKMKS-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.96
Rot. Bonds4

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

5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one (PubChem CID 616303) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
PubChem CID616303
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C
InChIInChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3
InChIKeyJEDBBFHVVHKMKS-UHFFFAOYSA-N
XLogP2.96
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one (CID 616303) is 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one is COc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C.
What is the InChIKey of 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The InChIKey is JEDBBFHVVHKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3.
What are the key properties of 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one has a molecular weight of 288.30 g/mol, XLogP of 2.96, 4 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-enoyl)chromen-2-one is sourced from PubChem (CID 616303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).