4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate

C9H7O5- — CID 102515512

IUPAC4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate
SMILESO=C([O-])c1cc(/C=C/CO)cc(=O)o1
InChIInChI=1S/C9H8O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-2,4-5,10H,3H2,(H,12,13)/p-1/b2-1+
InChIKeyJZWUYCGDMCRRTE-OWOJBTEDSA-M
MW195.15 g/mol
LogP-0.99
Rot. Bonds3

About 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate

4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate (PubChem CID 102515512) has the molecular formula C9H7O5- and a molecular weight of 195.15 g/mol. Its IUPAC name is 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Name4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate
PubChem CID102515512
Molecular FormulaC9H7O5-
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate
SMILESO=C([O-])c1cc(/C=C/CO)cc(=O)o1
InChIInChI=1S/C9H8O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-2,4-5,10H,3H2,(H,12,13)/p-1/b2-1+
InChIKeyJZWUYCGDMCRRTE-OWOJBTEDSA-M
XLogP-0.99
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate?
The IUPAC name of 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate (CID 102515512) is 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate.
What is the SMILES notation for 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate?
The canonical SMILES for 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate is O=C([O-])c1cc(/C=C/CO)cc(=O)o1.
What is the InChIKey of 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate?
The InChIKey is JZWUYCGDMCRRTE-OWOJBTEDSA-M. The full InChI is InChI=1S/C9H8O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-2,4-5,10H,3H2,(H,12,13)/p-1/b2-1+.
What are the key properties of 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate?
4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate has a molecular weight of 195.15 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate is sourced from PubChem (CID 102515512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).