4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

C13H16O9 — CID 175404414

IUPAC4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OCc1ccc(O)cc1
InChIInChI=1S/C7H8O2.C6H8O7/c8-5-6-1-3-7(9)4-2-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8-9H,5H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCFQFGLAQRGGQCN-UHFFFAOYSA-N
MW316.26 g/mol
LogP-0.36
Rot. Bonds6

About 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175404414) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175404414
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Name4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OCc1ccc(O)cc1
InChIInChI=1S/C7H8O2.C6H8O7/c8-5-6-1-3-7(9)4-2-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8-9H,5H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCFQFGLAQRGGQCN-UHFFFAOYSA-N
XLogP-0.36
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90353711
CID 6335619
CID 6335619
CID 87090686
CID 87090686
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
4-(hydroxymethyl)phenol;hydrate
CID 141133894
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
CID 24997986
CID 24997986
CID 173004565
CID 173004565
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175404414) is 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.OCc1ccc(O)cc1.
What is the InChIKey of 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CFQFGLAQRGGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C6H8O7/c8-5-6-1-3-7(9)4-2-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8-9H,5H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 316.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175404414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).