2-ethenoxybutanedioic acid

C6H8O5 — CID 139665249

IUPAC2-ethenoxybutanedioic acid
SMILESC=COC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O5/c1-2-11-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKeyNKUOQBILBKAYOR-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.07
Rot. Bonds5

About 2-ethenoxybutanedioic acid

2-ethenoxybutanedioic acid (PubChem CID 139665249) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-ethenoxybutanedioic acid.

Molecular Properties

Compound Name2-ethenoxybutanedioic acid
PubChem CID139665249
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-ethenoxybutanedioic acid
SMILESC=COC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O5/c1-2-11-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKeyNKUOQBILBKAYOR-UHFFFAOYSA-N
XLogP0.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylperoxybutanedioic acid
CID 87646093
CID 159903683
CID 159903683
2-(aminomethoxy)butanedioic acid
CID 174248592
(2R)-2-ethoxybutanedioic acid
CID 101245963
2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
CID 174880075
2-acetyloxybutanedioic acid;ethane
CID 90962940
2-(1-carboxyethoxy)butanedioic acid
CID 18176039
trisodium;2-(carboxymethoxy)butanedioic acid;hydride
CID 173014091
2-methanethioylbutanedioic acid
CID 54270659
2-(2-deuterioethoxy)butanedioic acid
CID 175726030
hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
CID 91279772
2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
CID 141125355

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxybutanedioic acid?
The IUPAC name of 2-ethenoxybutanedioic acid (CID 139665249) is 2-ethenoxybutanedioic acid.
What is the SMILES notation for 2-ethenoxybutanedioic acid?
The canonical SMILES for 2-ethenoxybutanedioic acid is C=COC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethenoxybutanedioic acid?
The InChIKey is NKUOQBILBKAYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-11-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10).
What are the key properties of 2-ethenoxybutanedioic acid?
2-ethenoxybutanedioic acid has a molecular weight of 160.12 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxybutanedioic acid is sourced from PubChem (CID 139665249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).