1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone

C14H16O4 — CID 58521102

IUPAC1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cc(O)c(C)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C14H16O4/c1-5-6-18-12-7-11(17)8(2)13(9(3)15)14(12)10(4)16/h5,7,17H,1,6H2,2-4H3
InChIKeyFQIAVYPCYPWZRK-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.67
Rot. Bonds5

About 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone

1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone (PubChem CID 58521102) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
PubChem CID58521102
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cc(O)c(C)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C14H16O4/c1-5-6-18-12-7-11(17)8(2)13(9(3)15)14(12)10(4)16/h5,7,17H,1,6H2,2-4H3
InChIKeyFQIAVYPCYPWZRK-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone?
The IUPAC name of 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone (CID 58521102) is 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone?
The canonical SMILES for 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone is C=CCOc1cc(O)c(C)c(C(C)=O)c1C(C)=O.
What is the InChIKey of 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone?
The InChIKey is FQIAVYPCYPWZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-5-6-18-12-7-11(17)8(2)13(9(3)15)14(12)10(4)16/h5,7,17H,1,6H2,2-4H3.
What are the key properties of 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone?
1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone has a molecular weight of 248.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone is sourced from PubChem (CID 58521102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).