4-methyl-7-(2-oxopropoxy)chromen-2-one

C13H12O4 — CID 879361

IUPAC4-methyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3
InChIKeyDNFXKSUGBAZZSZ-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.07
Rot. Bonds3

About 4-methyl-7-(2-oxopropoxy)chromen-2-one

4-methyl-7-(2-oxopropoxy)chromen-2-one (PubChem CID 879361) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-methyl-7-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(2-oxopropoxy)chromen-2-one
PubChem CID879361
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name4-methyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3
InChIKeyDNFXKSUGBAZZSZ-UHFFFAOYSA-N
XLogP2.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.07
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 4-methyl-7-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 4-methyl-7-(2-oxopropoxy)chromen-2-one (CID 879361) is 4-methyl-7-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 4-methyl-7-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 4-methyl-7-(2-oxopropoxy)chromen-2-one is CC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 4-methyl-7-(2-oxopropoxy)chromen-2-one?
The InChIKey is DNFXKSUGBAZZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3.
What are the key properties of 4-methyl-7-(2-oxopropoxy)chromen-2-one?
4-methyl-7-(2-oxopropoxy)chromen-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 879361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).