2-(dihydroxymethyl)terephthalic acid

C9H8O6 — CID 5246334

IUPAC2-(dihydroxymethyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)O)c1
InChIInChI=1S/C9H8O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,9,14-15H,(H,10,11)(H,12,13)
InChIKeyVXMAUVGPPQVPLC-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.07
Rot. Bonds3

About 2-(dihydroxymethyl)terephthalic acid

2-(dihydroxymethyl)terephthalic acid (PubChem CID 5246334) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-(dihydroxymethyl)terephthalic acid.

Molecular Properties

Compound Name2-(dihydroxymethyl)terephthalic acid
PubChem CID5246334
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name2-(dihydroxymethyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)O)c1
InChIInChI=1S/C9H8O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,9,14-15H,(H,10,11)(H,12,13)
InChIKeyVXMAUVGPPQVPLC-UHFFFAOYSA-N
XLogP0.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.07
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

2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
2-ethenylterephthalic acid
CID 21087698
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
tris(2-aminoterephthalic acid);iron
CID 146020005
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-bromoterephthalic acid;dihydrochloride
CID 175123722

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)terephthalic acid?
The IUPAC name of 2-(dihydroxymethyl)terephthalic acid (CID 5246334) is 2-(dihydroxymethyl)terephthalic acid.
What is the SMILES notation for 2-(dihydroxymethyl)terephthalic acid?
The canonical SMILES for 2-(dihydroxymethyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(O)O)c1.
What is the InChIKey of 2-(dihydroxymethyl)terephthalic acid?
The InChIKey is VXMAUVGPPQVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,9,14-15H,(H,10,11)(H,12,13).
What are the key properties of 2-(dihydroxymethyl)terephthalic acid?
2-(dihydroxymethyl)terephthalic acid has a molecular weight of 212.16 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)terephthalic acid is sourced from PubChem (CID 5246334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).