2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid

C37H36O20 — CID 158388365

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C8H6O4.C5H12O4/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9/h4*1-4H,(H,9,10)(H,11,12);6-9H,1-4H2
InChIKeyGWQFRPKUSVIFIS-UHFFFAOYSA-N
MW800.68 g/mol
LogP2.27
Rot. Bonds12

About 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid (PubChem CID 158388365) has the molecular formula C37H36O20 and a molecular weight of 800.68 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
PubChem CID158388365
Molecular FormulaC37H36O20
Molecular Weight800.68 g/mol
Exact Mass800.18
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C8H6O4.C5H12O4/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9/h4*1-4H,(H,9,10)(H,11,12);6-9H,1-4H2
InChIKeyGWQFRPKUSVIFIS-UHFFFAOYSA-N
XLogP2.27
TPSA379.32 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.68
LogP ≤ 52.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
CID 160663984
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
methanediol;phthalic acid
CID 70525231
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
phthalic acid;silicic acid
CID 159320374
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid (CID 158388365) is 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid is O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid?
The InChIKey is GWQFRPKUSVIFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H6O4.C5H12O4/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9/h4*1-4H,(H,9,10)(H,11,12);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid has a molecular weight of 800.68 g/mol, XLogP of 2.27, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid is sourced from PubChem (CID 158388365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).