hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid

C9H14O8 — CID 91279772

IUPAChydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
SMILESC=COO.O=C(O)CC(CC=COO)C(=O)O
InChIInChI=1S/C7H10O6.C2H4O2/c8-6(9)4-5(7(10)11)2-1-3-13-12;1-2-4-3/h1,3,5,12H,2,4H2,(H,8,9)(H,10,11);2-3H,1H2
InChIKeyRZGFLGWXAKWPGZ-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.17
Rot. Bonds7

About hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid

hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid (PubChem CID 91279772) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid.

Molecular Properties

Compound Namehydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
PubChem CID91279772
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Namehydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
SMILESC=COO.O=C(O)CC(CC=COO)C(=O)O
InChIInChI=1S/C7H10O6.C2H4O2/c8-6(9)4-5(7(10)11)2-1-3-13-12;1-2-4-3/h1,3,5,12H,2,4H2,(H,8,9)(H,10,11);2-3H,1H2
InChIKeyRZGFLGWXAKWPGZ-UHFFFAOYSA-N
XLogP1.17
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.17
H-Bond Donors ≤ 54
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

azane;2-hexa-2,5-dienylbutanedioic acid
CID 175554950
(E)-hex-4-ene-1,2,6-tricarboxylic acid
CID 19864714
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043
(2S)-2-(4-ethenoxybutyl)butanedioic acid
CID 87754560
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
CID 170844575
CID 170844575

Frequently Asked Questions

What is the IUPAC name of hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid?
The IUPAC name of hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid (CID 91279772) is hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid.
What is the SMILES notation for hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid?
The canonical SMILES for hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid is C=COO.O=C(O)CC(CC=COO)C(=O)O.
What is the InChIKey of hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid?
The InChIKey is RZGFLGWXAKWPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6.C2H4O2/c8-6(9)4-5(7(10)11)2-1-3-13-12;1-2-4-3/h1,3,5,12H,2,4H2,(H,8,9)(H,10,11);2-3H,1H2.
What are the key properties of hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid?
hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid has a molecular weight of 250.20 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid is sourced from PubChem (CID 91279772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).