3-phenoxypropane-1,2-diol

C18H24O6 — CID 158587241

IUPAC3-phenoxypropane-1,2-diol
SMILESOCC(O)COc1ccccc1.OCC(O)COc1ccccc1
InChIInChI=1S/2C9H12O3/c2*10-6-8(11)7-12-9-4-2-1-3-5-9/h2*1-5,8,10-11H,6-7H2
InChIKeyHTZCLSHCCKQGPA-UHFFFAOYSA-N
MW336.38 g/mol
LogP0.84
Rot. Bonds8

About 3-phenoxypropane-1,2-diol

3-phenoxypropane-1,2-diol (PubChem CID 158587241) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-phenoxypropane-1,2-diol.

Molecular Properties

Compound Name3-phenoxypropane-1,2-diol
PubChem CID158587241
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-phenoxypropane-1,2-diol
SMILESOCC(O)COc1ccccc1.OCC(O)COc1ccccc1
InChIInChI=1S/2C9H12O3/c2*10-6-8(11)7-12-9-4-2-1-3-5-9/h2*1-5,8,10-11H,6-7H2
InChIKeyHTZCLSHCCKQGPA-UHFFFAOYSA-N
XLogP0.84
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
CID 162110653
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
3-phenylperoxypropane-1,2-diol
CID 175055496

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropane-1,2-diol?
The IUPAC name of 3-phenoxypropane-1,2-diol (CID 158587241) is 3-phenoxypropane-1,2-diol.
What is the SMILES notation for 3-phenoxypropane-1,2-diol?
The canonical SMILES for 3-phenoxypropane-1,2-diol is OCC(O)COc1ccccc1.OCC(O)COc1ccccc1.
What is the InChIKey of 3-phenoxypropane-1,2-diol?
The InChIKey is HTZCLSHCCKQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O3/c2*10-6-8(11)7-12-9-4-2-1-3-5-9/h2*1-5,8,10-11H,6-7H2.
What are the key properties of 3-phenoxypropane-1,2-diol?
3-phenoxypropane-1,2-diol has a molecular weight of 336.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropane-1,2-diol is sourced from PubChem (CID 158587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).