(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate

C15H16O4 — CID 700026

IUPAC(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate
SMILESCc1cc(=O)oc2ccc(OC(=O)CC(C)C)cc12
InChIInChI=1S/C15H16O4/c1-9(2)6-14(16)18-11-4-5-13-12(8-11)10(3)7-15(17)19-13/h4-5,7-9H,6H2,1-3H3
InChIKeyZPUMWRHICOLAAJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.05
Rot. Bonds3

About (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate

(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate (PubChem CID 700026) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate
PubChem CID700026
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate
SMILESCc1cc(=O)oc2ccc(OC(=O)CC(C)C)cc12
InChIInChI=1S/C15H16O4/c1-9(2)6-14(16)18-11-4-5-13-12(8-11)10(3)7-15(17)19-13/h4-5,7-9H,6H2,1-3H3
InChIKeyZPUMWRHICOLAAJ-UHFFFAOYSA-N
XLogP3.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate?
The IUPAC name of (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate (CID 700026) is (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate?
The canonical SMILES for (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate is Cc1cc(=O)oc2ccc(OC(=O)CC(C)C)cc12.
What is the InChIKey of (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate?
The InChIKey is ZPUMWRHICOLAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(2)6-14(16)18-11-4-5-13-12(8-11)10(3)7-15(17)19-13/h4-5,7-9H,6H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate?
(4-methyl-2-oxochromen-6-yl) 3-methylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-6-yl) 3-methylbutanoate is sourced from PubChem (CID 700026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).