3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol

C12H18O4 — CID 82850178

IUPAC3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
SMILESCc1cc(CO)cc(C)c1OCC(O)CO
InChIInChI=1S/C12H18O4/c1-8-3-10(5-13)4-9(2)12(8)16-7-11(15)6-14/h3-4,11,13-15H,5-7H2,1-2H3
InChIKeyZHMDEBMTUMWOPW-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.53
Rot. Bonds5

About 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol

3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol (PubChem CID 82850178) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
PubChem CID82850178
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
SMILESCc1cc(CO)cc(C)c1OCC(O)CO
InChIInChI=1S/C12H18O4/c1-8-3-10(5-13)4-9(2)12(8)16-7-11(15)6-14/h3-4,11,13-15H,5-7H2,1-2H3
InChIKeyZHMDEBMTUMWOPW-UHFFFAOYSA-N
XLogP0.53
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
[3,5-dimethyl-4-(4-methylpentoxy)phenyl]methanol
CID 83157323
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
(4-heptoxy-3,5-dimethylphenyl)methanol
CID 43129630
1-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63930228
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 67166056
[4-[(3,5-difluorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 105404106
5-methyl-1-(2,4,6-trimethylphenoxy)hexan-2-ol
CID 158039757

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol (CID 82850178) is 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol is Cc1cc(CO)cc(C)c1OCC(O)CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol?
The InChIKey is ZHMDEBMTUMWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-3-10(5-13)4-9(2)12(8)16-7-11(15)6-14/h3-4,11,13-15H,5-7H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol?
3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol has a molecular weight of 226.27 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol is sourced from PubChem (CID 82850178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).