1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one

C13H16O4 — CID 162982716

IUPAC1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1c(OC)cc(O)c(CC)c1O
InChIInChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3
InChIKeyBRDWSHDBOUZLKP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one

1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one (PubChem CID 162982716) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
PubChem CID162982716
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1c(OC)cc(O)c(CC)c1O
InChIInChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3
InChIKeyBRDWSHDBOUZLKP-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
CID 6312351
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
ethane;4-ethyl-5-methoxybenzene-1,3-diol
CID 153353458
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
CID 613973
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one (CID 162982716) is 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one is CC=CC(=O)c1c(OC)cc(O)c(CC)c1O.
What is the InChIKey of 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one?
The InChIKey is BRDWSHDBOUZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3.
What are the key properties of 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one?
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 162982716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).