methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate

C14H14O5 — CID 82090716

IUPACmethyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
SMILESCCc1cccc2c1OCC(C(=O)C(=O)OC)C2=O
InChIInChI=1S/C14H14O5/c1-3-8-5-4-6-9-11(15)10(7-19-13(8)9)12(16)14(17)18-2/h4-6,10H,3,7H2,1-2H3
InChIKeyUURRMOFEZGGCNA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate

methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate (PubChem CID 82090716) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
PubChem CID82090716
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
SMILESCCc1cccc2c1OCC(C(=O)C(=O)OC)C2=O
InChIInChI=1S/C14H14O5/c1-3-8-5-4-6-9-11(15)10(7-19-13(8)9)12(16)14(17)18-2/h4-6,10H,3,7H2,1-2H3
InChIKeyUURRMOFEZGGCNA-UHFFFAOYSA-N
XLogP1.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate (CID 82090716) is methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate is CCc1cccc2c1OCC(C(=O)C(=O)OC)C2=O.
What is the InChIKey of methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The InChIKey is UURRMOFEZGGCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-8-5-4-6-9-11(15)10(7-19-13(8)9)12(16)14(17)18-2/h4-6,10H,3,7H2,1-2H3.
What are the key properties of methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate has a molecular weight of 262.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-ethyl-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate is sourced from PubChem (CID 82090716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).