4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one

C13H16O4 — CID 146342520

IUPAC4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one
SMILESCCC(C)/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H16O4/c1-4-8(2)5-6-10(14)12-11(15)7-9(3)17-13(12)16/h5-8,15H,4H2,1-3H3/b6-5+
InChIKeyBKRCMHIZHOZMPH-AATRIKPKSA-N
MW236.27 g/mol
LogP2.44
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one (PubChem CID 146342520) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one
PubChem CID146342520
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one
SMILESCCC(C)/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H16O4/c1-4-8(2)5-6-10(14)12-11(15)7-9(3)17-13(12)16/h5-8,15H,4H2,1-3H3/b6-5+
InChIKeyBKRCMHIZHOZMPH-AATRIKPKSA-N
XLogP2.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-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

4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one
CID 142739744
4-hydroxy-6-methyl-3-[(Z)-3-piperidin-1-ylprop-2-enoyl]pyran-2-one
CID 136837053
ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one
CID 142809355
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
CID 153315827
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135633329
4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
CID 136651970
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one (CID 146342520) is 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one is CCC(C)/C=C/C(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one?
The InChIKey is BKRCMHIZHOZMPH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-8(2)5-6-10(14)12-11(15)7-9(3)17-13(12)16/h5-8,15H,4H2,1-3H3/b6-5+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one is sourced from PubChem (CID 146342520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).