5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one

C11H12O4 — CID 6312351

IUPAC5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
SMILESC/C=C/C(=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+
InChIKeyVVYCRPVWBIEKIW-SNAWJCMRSA-N
MW208.21 g/mol
LogP1.72
Rot. Bonds3

About 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one

5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one (PubChem CID 6312351) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
PubChem CID6312351
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
SMILESC/C=C/C(=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+
InChIKeyVVYCRPVWBIEKIW-SNAWJCMRSA-N
XLogP1.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
CID 6439921
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
CID 162982716
6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one
CID 163054157
2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid
CID 146683053
5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one
CID 139588650
7-hydroxy-8-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methylchromen-2-one
CID 6842564
5-[(2S)-1-hydroxybutan-2-yl]-4-methoxy-6-methylpyran-2-one
CID 162812941
N-(2,4-dimethoxyphenyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 660643
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one (CID 6312351) is 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one is C/C=C/C(=O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is VVYCRPVWBIEKIW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+.
What are the key properties of 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one?
5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 6312351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).