3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol

C12H18O4 — CID 82849372

IUPAC3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
SMILESCc1ccc(OCC(O)CO)c([C@@H](C)O)c1
InChIInChI=1S/C12H18O4/c1-8-3-4-12(11(5-8)9(2)14)16-7-10(15)6-13/h3-5,9-10,13-15H,6-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyVBLFHUNLATVLHC-YHMJZVADSA-N
MW226.27 g/mol
LogP0.78
Rot. Bonds5

About 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol

3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol (PubChem CID 82849372) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
PubChem CID82849372
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
SMILESCc1ccc(OCC(O)CO)c([C@@H](C)O)c1
InChIInChI=1S/C12H18O4/c1-8-3-4-12(11(5-8)9(2)14)16-7-10(15)6-13/h3-5,9-10,13-15H,6-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyVBLFHUNLATVLHC-YHMJZVADSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-3-methoxypropan-2-ol
CID 63928842
3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane
CID 143922377
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol
CID 78954021
3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]-2-methylpropanamide
CID 55190954
1-[2-(2-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 43505392
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
(1R)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78931205
1-[2-[(2,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanol
CID 61481674
(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78934280

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol (CID 82849372) is 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol is Cc1ccc(OCC(O)CO)c([C@@H](C)O)c1.
What is the InChIKey of 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol?
The InChIKey is VBLFHUNLATVLHC-YHMJZVADSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-3-4-12(11(5-8)9(2)14)16-7-10(15)6-13/h3-5,9-10,13-15H,6-7H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol?
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol has a molecular weight of 226.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 82849372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).