3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C10H10O4 — CID 135570617

IUPAC3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H10O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h3-5,12H,1-2H3/b4-3+
InChIKeyUSZFKSACQAZYHV-ONEGZZNKSA-N
MW194.19 g/mol
LogP1.41
Rot. Bonds2

About 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135570617) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135570617
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H10O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h3-5,12H,1-2H3/b4-3+
InChIKeyUSZFKSACQAZYHV-ONEGZZNKSA-N
XLogP1.41
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.41
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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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Pyrenocine A
CID 6312351
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
Tetraacetic acid lactone
CID 54688211
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
3-Ethyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54695810
2,6-Dimethyl-4-oxo-4H-pyran-3-carboxylic acid
CID 201105
3,5-Diacetyl-2,6-dihydroxy-4h-pyran-4-one
CID 135465969
sodium;(1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
CID 23675081

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135570617) is 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one is C/C=C/C(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is USZFKSACQAZYHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h3-5,12H,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 194.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135570617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).