1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol

C12H18O4 — CID 19697324

IUPAC1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(CC(C)(O)O)cc1
InChIInChI=1S/C12H18O4/c1-11(13,14)7-9-3-5-10(6-4-9)8-12(2,15)16/h3-6,13-16H,7-8H2,1-2H3
InChIKeyFBJKHYZUNASVEK-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.17
Rot. Bonds4

About 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol

1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol (PubChem CID 19697324) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol.

Molecular Properties

Compound Name1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
PubChem CID19697324
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(CC(C)(O)O)cc1
InChIInChI=1S/C12H18O4/c1-11(13,14)7-9-3-5-10(6-4-9)8-12(2,15)16/h3-6,13-16H,7-8H2,1-2H3
InChIKeyFBJKHYZUNASVEK-UHFFFAOYSA-N
XLogP0.17
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)propane-2,2-diol
CID 71429856
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-methylpropan-2-ol
CID 126511396
(2S)-2-amino-1-(4-iodophenyl)propan-2-ol
CID 119090994
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
4-(2-hydroxy-2-methylpropyl)benzaldehyde
CID 105437566
2-cyclohexyl-1-(4-methylphenyl)propan-2-ol
CID 114794900
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
2-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
CID 19066239
1-amino-3-(4-iodophenyl)-2-methylpropan-2-ol
CID 66037217
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
1-(4-ethylphenyl)-3-methoxy-2-methylpropan-2-ol
CID 62535452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol?
The IUPAC name of 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol (CID 19697324) is 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol.
What is the SMILES notation for 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol?
The canonical SMILES for 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol is CC(O)(O)Cc1ccc(CC(C)(O)O)cc1.
What is the InChIKey of 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol?
The InChIKey is FBJKHYZUNASVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(13,14)7-9-3-5-10(6-4-9)8-12(2,15)16/h3-6,13-16H,7-8H2,1-2H3.
What are the key properties of 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol?
1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol has a molecular weight of 226.27 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol is sourced from PubChem (CID 19697324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).