4-hydroxyphthalic acid;hydrate

C8H8O6 — CID 171991193

IUPAC4-hydroxyphthalic acid;hydrate
SMILESO.O=C(O)c1ccc(O)cc1C(=O)O
InChIInChI=1S/C8H6O5.H2O/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);1H2
InChIKeyDTZAFSPBUASGOE-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.04
Rot. Bonds2

About 4-hydroxyphthalic acid;hydrate

4-hydroxyphthalic acid;hydrate (PubChem CID 171991193) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 4-hydroxyphthalic acid;hydrate.

Molecular Properties

Compound Name4-hydroxyphthalic acid;hydrate
PubChem CID171991193
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name4-hydroxyphthalic acid;hydrate
SMILESO.O=C(O)c1ccc(O)cc1C(=O)O
InChIInChI=1S/C8H6O5.H2O/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);1H2
InChIKeyDTZAFSPBUASGOE-UHFFFAOYSA-N
XLogP-0.04
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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strontium;2,5-dihydroxybenzoic acid;hydride
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5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
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azanium 2-carboxy-4-hydroxyphenolate
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CID 54715072
CID 54715072
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
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3,7-dihydroxynaphthalene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyphthalic acid;hydrate?
The IUPAC name of 4-hydroxyphthalic acid;hydrate (CID 171991193) is 4-hydroxyphthalic acid;hydrate.
What is the SMILES notation for 4-hydroxyphthalic acid;hydrate?
The canonical SMILES for 4-hydroxyphthalic acid;hydrate is O.O=C(O)c1ccc(O)cc1C(=O)O.
What is the InChIKey of 4-hydroxyphthalic acid;hydrate?
The InChIKey is DTZAFSPBUASGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5.H2O/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);1H2.
What are the key properties of 4-hydroxyphthalic acid;hydrate?
4-hydroxyphthalic acid;hydrate has a molecular weight of 200.15 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyphthalic acid;hydrate is sourced from PubChem (CID 171991193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).