1-(4-hydroxyphenyl)propane-2,2-diol

C9H12O3 — CID 71429856

IUPAC1-(4-hydroxyphenyl)propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(O)cc1
InChIInChI=1S/C9H12O3/c1-9(11,12)6-7-2-4-8(10)5-3-7/h2-5,10-12H,6H2,1H3
InChIKeyINCGIVOCRPACTP-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.64
Rot. Bonds2

About 1-(4-hydroxyphenyl)propane-2,2-diol

1-(4-hydroxyphenyl)propane-2,2-diol (PubChem CID 71429856) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)propane-2,2-diol.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)propane-2,2-diol
PubChem CID71429856
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(4-hydroxyphenyl)propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(O)cc1
InChIInChI=1S/C9H12O3/c1-9(11,12)6-7-2-4-8(10)5-3-7/h2-5,10-12H,6H2,1H3
InChIKeyINCGIVOCRPACTP-UHFFFAOYSA-N
XLogP0.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
CID 19697324
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium
CID 58732123
4-[2-(4-ethylphenyl)-2-methylpropyl]phenol
CID 67225480
(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 6950134
4-[2-[4-(aminomethyl)phenyl]-2-methylpropyl]phenol
CID 174702747
4-[2-(4-hydroxyphenyl)-2,2-diiodoethyl]phenol
CID 70440084
3-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]phenol
CID 145284163
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol
CID 102640315
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
4-[2-[4-[2-(4-hydroxyphenyl)-1-phenylpropan-2-yl]phenyl]-1-phenylpropan-2-yl]phenol
CID 67400035

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)propane-2,2-diol?
The IUPAC name of 1-(4-hydroxyphenyl)propane-2,2-diol (CID 71429856) is 1-(4-hydroxyphenyl)propane-2,2-diol.
What is the SMILES notation for 1-(4-hydroxyphenyl)propane-2,2-diol?
The canonical SMILES for 1-(4-hydroxyphenyl)propane-2,2-diol is CC(O)(O)Cc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)propane-2,2-diol?
The InChIKey is INCGIVOCRPACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(11,12)6-7-2-4-8(10)5-3-7/h2-5,10-12H,6H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)propane-2,2-diol?
1-(4-hydroxyphenyl)propane-2,2-diol has a molecular weight of 168.19 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)propane-2,2-diol is sourced from PubChem (CID 71429856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).