3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate

C6H7O7- — CID 170925301

IUPAC3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate
SMILESC=C(OO)C(O)(CC(=O)[O-])C(=O)O
InChIInChI=1S/C6H8O7/c1-3(13-12)6(11,5(9)10)2-4(7)8/h11-12H,1-2H2,(H,7,8)(H,9,10)/p-1
InChIKeyIEQXPZPRHJRRMQ-UHFFFAOYSA-M
MW191.11 g/mol
LogP-2.05
Rot. Bonds5

About 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate

3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate (PubChem CID 170925301) has the molecular formula C6H7O7- and a molecular weight of 191.11 g/mol. Its IUPAC name is 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate.

Molecular Properties

Compound Name3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate
PubChem CID170925301
Molecular FormulaC6H7O7-
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate
SMILESC=C(OO)C(O)(CC(=O)[O-])C(=O)O
InChIInChI=1S/C6H8O7/c1-3(13-12)6(11,5(9)10)2-4(7)8/h11-12H,1-2H2,(H,7,8)(H,9,10)/p-1
InChIKeyIEQXPZPRHJRRMQ-UHFFFAOYSA-M
XLogP-2.05
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
CID 157275994
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate?
The IUPAC name of 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate (CID 170925301) is 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate.
What is the SMILES notation for 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate?
The canonical SMILES for 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate is C=C(OO)C(O)(CC(=O)[O-])C(=O)O.
What is the InChIKey of 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate?
The InChIKey is IEQXPZPRHJRRMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O7/c1-3(13-12)6(11,5(9)10)2-4(7)8/h11-12H,1-2H2,(H,7,8)(H,9,10)/p-1.
What are the key properties of 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate?
3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate has a molecular weight of 191.11 g/mol, XLogP of -2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate is sourced from PubChem (CID 170925301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).