2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane

C12H18O4 — CID 162256777

IUPAC2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
SMILESC.CC(C)(O)C(=O)c1ccc(OCO)cc1
InChIInChI=1S/C11H14O4.CH4/c1-11(2,14)10(13)8-3-5-9(6-4-8)15-7-12;/h3-6,12,14H,7H2,1-2H3;1H4
InChIKeyZYRVBJDMCVHIJN-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.60
Rot. Bonds4

About 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane

2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane (PubChem CID 162256777) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane.

Molecular Properties

Compound Name2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
PubChem CID162256777
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
SMILESC.CC(C)(O)C(=O)c1ccc(OCO)cc1
InChIInChI=1S/C11H14O4.CH4/c1-11(2,14)10(13)8-3-5-9(6-4-8)15-7-12;/h3-6,12,14H,7H2,1-2H3;1H4
InChIKeyZYRVBJDMCVHIJN-UHFFFAOYSA-N
XLogP1.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
CID 118135437

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane?
The IUPAC name of 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane (CID 162256777) is 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane.
What is the SMILES notation for 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane?
The canonical SMILES for 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane is C.CC(C)(O)C(=O)c1ccc(OCO)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane?
The InChIKey is ZYRVBJDMCVHIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.CH4/c1-11(2,14)10(13)8-3-5-9(6-4-8)15-7-12;/h3-6,12,14H,7H2,1-2H3;1H4.
What are the key properties of 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane?
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane has a molecular weight of 226.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane is sourced from PubChem (CID 162256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).