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

C18H16O5 — CID 135677198

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
SMILESC=CCOc1ccccc1/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H16O5/c1-3-10-22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)11-12(2)23-18(17)21/h3-9,11,20H,1,10H2,2H3/b9-8+
InChIKeyLSJCMRUZYHDKCS-CMDGGOBGSA-N
MW312.32 g/mol
LogP3.11
Rot. Bonds6

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

4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one (PubChem CID 135677198) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
PubChem CID135677198
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
SMILESC=CCOc1ccccc1/C=C/C(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H16O5/c1-3-10-22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)11-12(2)23-18(17)21/h3-9,11,20H,1,10H2,2H3/b9-8+
InChIKeyLSJCMRUZYHDKCS-CMDGGOBGSA-N
XLogP3.11
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
4-hydroxy-6-methyl-3-[(E)-3-(2-propoxynaphthalen-1-yl)prop-2-enoyl]pyran-2-one
CID 135789483
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
CID 136866903
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135621894
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
(E)-3-(2-prop-2-enoxyphenyl)prop-2-enehydrazide
CID 6263279
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one (CID 135677198) is 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one is C=CCOc1ccccc1/C=C/C(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is LSJCMRUZYHDKCS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16O5/c1-3-10-22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)11-12(2)23-18(17)21/h3-9,11,20H,1,10H2,2H3/b9-8+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 312.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135677198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).