[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

C13H14O6 — CID 121308465

IUPAC[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C13H14O6/c1-8(2)13(16)17-5-4-11(14)19-10-6-9(3)18-12(15)7-10/h6-7H,1,4-5H2,2-3H3
InChIKeyVHEIHVNPJYTFQE-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.36
Rot. Bonds5

About [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 121308465) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID121308465
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C13H14O6/c1-8(2)13(16)17-5-4-11(14)19-10-6-9(3)18-12(15)7-10/h6-7H,1,4-5H2,2-3H3
InChIKeyVHEIHVNPJYTFQE-UHFFFAOYSA-N
XLogP1.36
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (CID 121308465) is [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1cc(C)oc(=O)c1.
What is the InChIKey of [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is VHEIHVNPJYTFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(2)13(16)17-5-4-11(14)19-10-6-9(3)18-12(15)7-10/h6-7H,1,4-5H2,2-3H3.
What are the key properties of [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
[3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 266.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121308465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).