2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid

C7H6O5 — CID 87585002

IUPAC2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3(6(9)10)4-2-5(8)12-7(4)11/h4H,1-2H2,(H,9,10)
InChIKeyCSPZPYLYAGCQGW-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.28
Rot. Bonds2

About 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid

2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid (PubChem CID 87585002) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
PubChem CID87585002
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3(6(9)10)4-2-5(8)12-7(4)11/h4H,1-2H2,(H,9,10)
InChIKeyCSPZPYLYAGCQGW-UHFFFAOYSA-N
XLogP-0.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Butene-1,2,3-tricarboxylic acid
CID 592363
2-[(2,5-Dioxooxolan-3-yl)methyl]prop-2-enoic acid
CID 19962280
2-Methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid
CID 88796272
2-Methylidene-3-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid
CID 88805841
3-Hydroxypropyl 2-(2,5-dioxooxolan-3-yl)prop-2-enoate
CID 139755528
(2S)-but-3-ene-1,2,3-tricarboxylic acid
CID 712351
(2R)-but-3-ene-1,2,3-tricarboxylic acid
CID 712352
2-(2-Methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281404
2-(2-Ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
2-Methylidene-3-(2-oxo-2-propoxyethyl)butanedioic acid
CID 101281406
2-(2-Butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281407
2-Methylidene-3-(2-oxo-2-pentoxyethyl)butanedioic acid
CID 101281408

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid (CID 87585002) is 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid is C=C(C(=O)O)C1CC(=O)OC1=O.
What is the InChIKey of 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid?
The InChIKey is CSPZPYLYAGCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-3(6(9)10)4-2-5(8)12-7(4)11/h4H,1-2H2,(H,9,10).
What are the key properties of 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid?
2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid has a molecular weight of 170.12 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 87585002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).