ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione

C16H20O6 — CID 161007213

IUPACethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O3.C6H10O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8;1-3-9-6(8)4-5(2)7/h5H,2-4H2,1H3;3-4H2,1-2H3
InChIKeyTWQTWNMOQFNPLM-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.00
Rot. Bonds3

About ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione

ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione (PubChem CID 161007213) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione
PubChem CID161007213
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nameethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O3.C6H10O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8;1-3-9-6(8)4-5(2)7/h5H,2-4H2,1H3;3-4H2,1-2H3
InChIKeyTWQTWNMOQFNPLM-UHFFFAOYSA-N
XLogP2.00
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione?
The IUPAC name of ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione (CID 161007213) is ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione.
What is the SMILES notation for ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione?
The canonical SMILES for ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione is CCOC(=O)CC(C)=O.Cc1cc(=O)oc2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione?
The InChIKey is TWQTWNMOQFNPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C6H10O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8;1-3-9-6(8)4-5(2)7/h5H,2-4H2,1H3;3-4H2,1-2H3.
What are the key properties of ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione?
ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione has a molecular weight of 308.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione is sourced from PubChem (CID 161007213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).