2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol

C12H18O5 — CID 77231109

IUPAC2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol
SMILESCC(C)Oc1cc(OC(CO)CO)ccc1O
InChIInChI=1S/C12H18O5/c1-8(2)16-12-5-9(3-4-11(12)15)17-10(6-13)7-14/h3-5,8,10,13-15H,6-7H2,1-2H3
InChIKeyWWMXIYFTKNDMRK-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds6

About 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol

2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol (PubChem CID 77231109) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol
PubChem CID77231109
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol
SMILESCC(C)Oc1cc(OC(CO)CO)ccc1O
InChIInChI=1S/C12H18O5/c1-8(2)16-12-5-9(3-4-11(12)15)17-10(6-13)7-14/h3-5,8,10,13-15H,6-7H2,1-2H3
InChIKeyWWMXIYFTKNDMRK-UHFFFAOYSA-N
XLogP0.91
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate
CID 87392677
2,5-di(propan-2-yloxy)phenol
CID 57426094
[2,4-di(propan-2-yloxy)phenyl]methanol
CID 12071268
2,5-di(propan-2-yloxy)benzene-1,4-diol
CID 70497584
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
4-amino-2-[(2S)-1-hydroxypropan-2-yl]oxyphenol
CID 89102627
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
(4-methoxy-2-propan-2-yloxyphenyl)methanol
CID 61267391
1-[2,4-di(propan-2-yloxy)phenyl]propan-1-ol
CID 82263737
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
2-[(5-propan-2-yloxy-2-pyridinyl)oxy]propane-1,3-diol
CID 67071852

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol?
The IUPAC name of 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol (CID 77231109) is 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol.
What is the SMILES notation for 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol?
The canonical SMILES for 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol is CC(C)Oc1cc(OC(CO)CO)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol?
The InChIKey is WWMXIYFTKNDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)16-12-5-9(3-4-11(12)15)17-10(6-13)7-14/h3-5,8,10,13-15H,6-7H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol?
2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol has a molecular weight of 242.27 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol is sourced from PubChem (CID 77231109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).