3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one

C14H14O4 — CID 875046

IUPAC3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C14H14O4/c1-8(15)7-17-11-4-5-12-9(2)10(3)14(16)18-13(12)6-11/h4-6H,7H2,1-3H3
InChIKeyGWDJHHFMPSBOKF-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.38
Rot. Bonds3

About 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one

3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one (PubChem CID 875046) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one
PubChem CID875046
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C14H14O4/c1-8(15)7-17-11-4-5-12-9(2)10(3)14(16)18-13(12)6-11/h4-6H,7H2,1-3H3
InChIKeyGWDJHHFMPSBOKF-UHFFFAOYSA-N
XLogP2.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.38
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 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one (CID 875046) is 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one is CC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The InChIKey is GWDJHHFMPSBOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(15)7-17-11-4-5-12-9(2)10(3)14(16)18-13(12)6-11/h4-6H,7H2,1-3H3.
What are the key properties of 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one?
3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one has a molecular weight of 246.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 875046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).