1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one

C13H16O4 — CID 123868054

IUPAC1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(O)cc(COC)cc1COC
InChIInChI=1S/C13H16O4/c1-4-11(14)13-10(8-17-3)5-9(7-16-2)6-12(13)15/h4-6,15H,1,7-8H2,2-3H3
InChIKeyZZMLOQQQEDOOEX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.05
Rot. Bonds6

About 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one

1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one (PubChem CID 123868054) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one
PubChem CID123868054
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(O)cc(COC)cc1COC
InChIInChI=1S/C13H16O4/c1-4-11(14)13-10(8-17-3)5-9(7-16-2)6-12(13)15/h4-6,15H,1,7-8H2,2-3H3
InChIKeyZZMLOQQQEDOOEX-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-triethylphenyl)prop-2-en-1-one
CID 103522560
1-[2,4-dihydroxy-6-(methoxymethyl)-3-methylphenyl]ethanone
CID 46894081
2,4-bis(methoxymethyl)-6-propan-2-ylphenol
CID 141487661
2-(hydroxymethyl)-6-(methoxymethyl)-4-prop-2-enylphenol
CID 22375149
1-(2,4-dihydroxy-5-prop-2-enoylphenyl)prop-2-en-1-one
CID 90141470
dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
CID 624194
1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one
CID 23167214
1-[3-ethyl-5-(methoxymethyl)phenyl]ethanone
CID 89361495
(4-ethyl-2-hydroxyphenyl)methyl prop-2-enoate
CID 164806330
1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 68829539
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
1-[3-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 117297433

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one (CID 123868054) is 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one is C=CC(=O)c1c(O)cc(COC)cc1COC.
What is the InChIKey of 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZZMLOQQQEDOOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-11(14)13-10(8-17-3)5-9(7-16-2)6-12(13)15/h4-6,15H,1,7-8H2,2-3H3.
What are the key properties of 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one?
1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,6-bis(methoxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 123868054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).