2-(2-prop-2-enoylperoxyethyl)butanedioic acid

C9H12O7 — CID 87467812

IUPAC2-(2-prop-2-enoylperoxyethyl)butanedioic acid
SMILESC=CC(=O)OOCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-2-8(12)16-15-4-3-6(9(13)14)5-7(10)11/h2,6H,1,3-5H2,(H,10,11)(H,13,14)
InChIKeyTVVWIHGIASJLFF-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.21
Rot. Bonds8

About 2-(2-prop-2-enoylperoxyethyl)butanedioic acid

2-(2-prop-2-enoylperoxyethyl)butanedioic acid (PubChem CID 87467812) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-(2-prop-2-enoylperoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoylperoxyethyl)butanedioic acid
PubChem CID87467812
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name2-(2-prop-2-enoylperoxyethyl)butanedioic acid
SMILESC=CC(=O)OOCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-2-8(12)16-15-4-3-6(9(13)14)5-7(10)11/h2,6H,1,3-5H2,(H,10,11)(H,13,14)
InChIKeyTVVWIHGIASJLFF-UHFFFAOYSA-N
XLogP0.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
2-(2-methoxyethyl)butanedioic acid
CID 13255587
(2S)-2-(4-ethenoxybutyl)butanedioic acid
CID 87754560
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183
2-[2-(2-prop-2-enoyloxyethoxy)ethyl]hexanedioic acid
CID 172811544
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
CID 175164546
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-prop-2-enoylperoxyethanesulfonic acid
CID 22666724
2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid
CID 118236025
2-(8-sulfoperoxyoctyl)butanedioic acid
CID 151386876
(2S)-2-propylbutanedioic acid
CID 12648185
ethyl prop-2-eneperoxoate
CID 18352416

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoylperoxyethyl)butanedioic acid?
The IUPAC name of 2-(2-prop-2-enoylperoxyethyl)butanedioic acid (CID 87467812) is 2-(2-prop-2-enoylperoxyethyl)butanedioic acid.
What is the SMILES notation for 2-(2-prop-2-enoylperoxyethyl)butanedioic acid?
The canonical SMILES for 2-(2-prop-2-enoylperoxyethyl)butanedioic acid is C=CC(=O)OOCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-prop-2-enoylperoxyethyl)butanedioic acid?
The InChIKey is TVVWIHGIASJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-2-8(12)16-15-4-3-6(9(13)14)5-7(10)11/h2,6H,1,3-5H2,(H,10,11)(H,13,14).
What are the key properties of 2-(2-prop-2-enoylperoxyethyl)butanedioic acid?
2-(2-prop-2-enoylperoxyethyl)butanedioic acid has a molecular weight of 232.19 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoylperoxyethyl)butanedioic acid is sourced from PubChem (CID 87467812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).