1-[2,6-bis(hydroxymethoxy)phenyl]ethanone

C10H12O5 — CID 69072315

IUPAC1-[2,6-bis(hydroxymethoxy)phenyl]ethanone
SMILESCC(=O)c1c(OCO)cccc1OCO
InChIInChI=1S/C10H12O5/c1-7(13)10-8(14-5-11)3-2-4-9(10)15-6-12/h2-4,11-12H,5-6H2,1H3
InChIKeyPYIWGPMHXLRDLG-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.55
Rot. Bonds5

About 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone

1-[2,6-bis(hydroxymethoxy)phenyl]ethanone (PubChem CID 69072315) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-bis(hydroxymethoxy)phenyl]ethanone
PubChem CID69072315
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name1-[2,6-bis(hydroxymethoxy)phenyl]ethanone
SMILESCC(=O)c1c(OCO)cccc1OCO
InChIInChI=1S/C10H12O5/c1-7(13)10-8(14-5-11)3-2-4-9(10)15-6-12/h2-4,11-12H,5-6H2,1H3
InChIKeyPYIWGPMHXLRDLG-UHFFFAOYSA-N
XLogP0.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxy-6-ethylphenyl)ethanone
CID 147544535
1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624
1-[2-methoxy-6-(2-propoxyethoxy)phenyl]ethanone
CID 113388904
1-[2-(2-cyclopropylethoxy)-6-methoxyphenyl]ethanone
CID 106202167
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
CID 3086909
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
1-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6-methoxyphenyl]ethanone
CID 113475776
1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
CID 163755781
1-[2-[(3,5-dibromophenyl)methoxy]-6-hydroxyphenyl]ethanone
CID 155588815

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone?
The IUPAC name of 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone (CID 69072315) is 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone is CC(=O)c1c(OCO)cccc1OCO.
What is the InChIKey of 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone?
The InChIKey is PYIWGPMHXLRDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-7(13)10-8(14-5-11)3-2-4-9(10)15-6-12/h2-4,11-12H,5-6H2,1H3.
What are the key properties of 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone?
1-[2,6-bis(hydroxymethoxy)phenyl]ethanone has a molecular weight of 212.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(hydroxymethoxy)phenyl]ethanone is sourced from PubChem (CID 69072315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).