4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate

C5H8O8 — CID 67762226

IUPAC4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate
SMILESO.O.O.O=c1c(O)c(O)c(=O)c1=O
InChIInChI=1S/C5H2O5.3H2O/c6-1-2(7)4(9)5(10)3(1)8;;;/h6-7H;3*1H2
InChIKeyDOAJLCUFLXYQJA-UHFFFAOYSA-N
MW196.11 g/mol
LogP-4.42
Rot. Bonds

About 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate

4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate (PubChem CID 67762226) has the molecular formula C5H8O8 and a molecular weight of 196.11 g/mol. Its IUPAC name is 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate.

Molecular Properties

Compound Name4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate
PubChem CID67762226
Molecular FormulaC5H8O8
Molecular Weight196.11 g/mol
Exact Mass196.02
IUPAC Name4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate
SMILESO.O.O.O=c1c(O)c(O)c(=O)c1=O
InChIInChI=1S/C5H2O5.3H2O/c6-1-2(7)4(9)5(10)3(1)8;;;/h6-7H;3*1H2
InChIKeyDOAJLCUFLXYQJA-UHFFFAOYSA-N
XLogP-4.42
TPSA186.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-4.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxycyclopent-4-ene-1,2,3-trione
CID 546874
3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione
CID 134976355
2,3,7,8-tetrahydroxy-5,10-dihydrophenazine-1,4,6,9-tetrone
CID 165116815
2-hydroxy-3-methylcycloprop-2-en-1-one
CID 59349696
(2-hydroxy-3,4-dioxocyclobuten-1-yl)azanide;rubidium(1+)
CID 156851235
3-hydrazinyl-4-hydroxycyclobut-3-ene-1,2-dione
CID 123335703
3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
CID 164952993
3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione
CID 19591430
3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 10466000
3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
CID 86025532
3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione
CID 88927792
3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione
CID 159946549

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate?
The IUPAC name of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate (CID 67762226) is 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate.
What is the SMILES notation for 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate?
The canonical SMILES for 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate is O.O.O.O=c1c(O)c(O)c(=O)c1=O.
What is the InChIKey of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate?
The InChIKey is DOAJLCUFLXYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2O5.3H2O/c6-1-2(7)4(9)5(10)3(1)8;;;/h6-7H;3*1H2.
What are the key properties of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate?
4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate has a molecular weight of 196.11 g/mol, XLogP of -4.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate is sourced from PubChem (CID 67762226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).