7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one

C15H16O4 — CID 605135

IUPAC7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1CC(=O)C(C)C
InChIInChI=1S/C15H16O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8-9H,7H2,1-3H3
InChIKeySNMUKKBIVJARHV-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.57
Rot. Bonds4

About 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one

7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one (PubChem CID 605135) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID605135
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1CC(=O)C(C)C
InChIInChI=1S/C15H16O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8-9H,7H2,1-3H3
InChIKeySNMUKKBIVJARHV-UHFFFAOYSA-N
XLogP2.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one?
The IUPAC name of 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one (CID 605135) is 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one?
The canonical SMILES for 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one is COc1cc2oc(=O)ccc2cc1CC(=O)C(C)C.
What is the InChIKey of 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one?
The InChIKey is SNMUKKBIVJARHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one?
7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one is sourced from PubChem (CID 605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).