1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione

C12H12O5 — CID 135871571

IUPAC1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione
SMILESC/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1
InChIInChI=1S/C12H12O5/c1-3-5-7-6-9(14)10(12(16)17-7)11(15)8(13)4-2/h3,5-6,14H,4H2,1-2H3/b5-3+
InChIKeyCEVGSSZDDUFFQW-HWKANZROSA-N
MW236.22 g/mol
LogP1.54
Rot. Bonds4

About 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione

1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione (PubChem CID 135871571) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione
PubChem CID135871571
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione
SMILESC/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1
InChIInChI=1S/C12H12O5/c1-3-5-7-6-9(14)10(12(16)17-7)11(15)8(13)4-2/h3,5-6,14H,4H2,1-2H3/b5-3+
InChIKeyCEVGSSZDDUFFQW-HWKANZROSA-N
XLogP1.54
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione?
The IUPAC name of 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione (CID 135871571) is 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione.
What is the SMILES notation for 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione?
The canonical SMILES for 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione is C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1.
What is the InChIKey of 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione?
The InChIKey is CEVGSSZDDUFFQW-HWKANZROSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-5-7-6-9(14)10(12(16)17-7)11(15)8(13)4-2/h3,5-6,14H,4H2,1-2H3/b5-3+.
What are the key properties of 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione?
1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione has a molecular weight of 236.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]butane-1,2-dione is sourced from PubChem (CID 135871571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).