3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol

C20H26O5 — CID 70897892

IUPAC3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
SMILESCC(CO)COc1ccc(Cc2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C20H26O5/c1-15(11-21)13-24-19-6-2-16(3-7-19)10-17-4-8-20(9-5-17)25-14-18(23)12-22/h2-9,15,18,21-23H,10-14H2,1H3
InChIKeyOAPKJXZUCBXVHI-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.02
Rot. Bonds10

About 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol

3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol (PubChem CID 70897892) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
PubChem CID70897892
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
SMILESCC(CO)COc1ccc(Cc2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C20H26O5/c1-15(11-21)13-24-19-6-2-16(3-7-19)10-17-4-8-20(9-5-17)25-14-18(23)12-22/h2-9,15,18,21-23H,10-14H2,1H3
InChIKeyOAPKJXZUCBXVHI-UHFFFAOYSA-N
XLogP2.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[4-(2-amino-3-hydroxypropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 145484707
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
3-(4-ethoxyphenoxy)-2-methylpropan-1-ol
CID 112507833
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
3-phenoxypropane-1,2-diol
CID 158587241

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol (CID 70897892) is 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol is CC(CO)COc1ccc(Cc2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol?
The InChIKey is OAPKJXZUCBXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-15(11-21)13-24-19-6-2-16(3-7-19)10-17-4-8-20(9-5-17)25-14-18(23)12-22/h2-9,15,18,21-23H,10-14H2,1H3.
What are the key properties of 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol?
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol has a molecular weight of 346.42 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 70897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).