dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate

C10H12O6 — CID 14862281

IUPACdimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=CC(=O)OCC1
InChIInChI=1S/C10H12O6/c1-14-9(12)8(10(13)15-2)6-3-4-16-7(11)5-6/h5,8H,3-4H2,1-2H3
InChIKeyAZOPAIOTYYFFHH-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.18
Rot. Bonds3

About dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate

dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate (PubChem CID 14862281) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate
PubChem CID14862281
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=CC(=O)OCC1
InChIInChI=1S/C10H12O6/c1-14-9(12)8(10(13)15-2)6-3-4-16-7(11)5-6/h5,8H,3-4H2,1-2H3
InChIKeyAZOPAIOTYYFFHH-UHFFFAOYSA-N
XLogP-0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate (CID 14862281) is dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate is COC(=O)C(C(=O)OC)C1=CC(=O)OCC1.
What is the InChIKey of dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate?
The InChIKey is AZOPAIOTYYFFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-9(12)8(10(13)15-2)6-3-4-16-7(11)5-6/h5,8H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate?
dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate has a molecular weight of 228.20 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate is sourced from PubChem (CID 14862281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).