propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

C11H12O5 — CID 44570633

IUPACpropan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C11H12O5/c1-7(2)16-11(14)4-3-8-5-9(12)10(13)6-15-8/h3-7,13H,1-2H3/b4-3+
InChIKeyZTACFELTEDWNGX-ONEGZZNKSA-N
MW224.21 g/mol
LogP1.31
Rot. Bonds3

About propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 44570633) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID44570633
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namepropan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C11H12O5/c1-7(2)16-11(14)4-3-8-5-9(12)10(13)6-15-8/h3-7,13H,1-2H3/b4-3+
InChIKeyZTACFELTEDWNGX-ONEGZZNKSA-N
XLogP1.31
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 44570633) is propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is CC(C)OC(=O)/C=C/c1cc(=O)c(O)co1.
What is the InChIKey of propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is ZTACFELTEDWNGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(2)16-11(14)4-3-8-5-9(12)10(13)6-15-8/h3-7,13H,1-2H3/b4-3+.
What are the key properties of propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 224.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 44570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).