6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C16H16O4 — CID 3852139

IUPAC6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3
InChIKeyJLYIBZRYQJEBHZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.56
Rot. Bonds3

About 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 3852139) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID3852139
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3
InChIKeyJLYIBZRYQJEBHZ-UHFFFAOYSA-N
XLogP2.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.56
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 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 3852139) is 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3.
What is the InChIKey of 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is JLYIBZRYQJEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 272.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 3852139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).