6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one

C10H10O4 — CID 134163447

IUPAC6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one
SMILESC[C@H](O)C(=O)/C=C/c1cccc(=O)o1
InChIInChI=1S/C10H10O4/c1-7(11)9(12)6-5-8-3-2-4-10(13)14-8/h2-7,11H,1H3/b6-5+/t7-/m0/s1
InChIKeyIBNFFIKIHHCABM-XPPMVYLVSA-N
MW194.19 g/mol
LogP0.60
Rot. Bonds3

About 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one

6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one (PubChem CID 134163447) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one.

Molecular Properties

Compound Name6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one
PubChem CID134163447
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one
SMILESC[C@H](O)C(=O)/C=C/c1cccc(=O)o1
InChIInChI=1S/C10H10O4/c1-7(11)9(12)6-5-8-3-2-4-10(13)14-8/h2-7,11H,1H3/b6-5+/t7-/m0/s1
InChIKeyIBNFFIKIHHCABM-XPPMVYLVSA-N
XLogP0.60
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one?
The IUPAC name of 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one (CID 134163447) is 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one.
What is the SMILES notation for 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one?
The canonical SMILES for 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one is C[C@H](O)C(=O)/C=C/c1cccc(=O)o1.
What is the InChIKey of 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one?
The InChIKey is IBNFFIKIHHCABM-XPPMVYLVSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)9(12)6-5-8-3-2-4-10(13)14-8/h2-7,11H,1H3/b6-5+/t7-/m0/s1.
What are the key properties of 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one?
6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one has a molecular weight of 194.19 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one is sourced from PubChem (CID 134163447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).