CAS 6318-55-4|(2,5-Dihydro-2,5-dioxofur-3-yl)acetic acid|2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid|3-(Carboxymethyl)-2,5-dihydro-2,5-dioxofuran|(2,5-dioxofuran-3-yl)acetic acid|cis-Aconitic anh...

General Information

Structure

Molecular Formula

C₆H₄O₅

Molecular Mass

156.09296

Exact Mass

156.00587323

Charge

InChI

InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)

InChIKey

GVJRTUUUJYMTNQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC1=CC(=O)OC1=O

Isomeric Smiles

O1C(=O)C=C(C1=O)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.4763563

H Acceptors

H Donor

LogD (pH = 5.5)

-1.934592

LogD (pH = 7.4)

-3.302511

Log P

0.07980174

Molar Refractivity

32.0251

Polarizability

12.447265

Polar Surface Area

80.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

(2,5-Dihydro-2,5-dioxofur-3-yl)acetic acid3-(Carboxymethyl)-2,5-dihydro-2,5-dioxofurancis-Aconitic anhydride , cis-Prop-1-ene-1,2,3-tricarboxylic anhydridecis-Propene-1,2,3-tricarboxylic anhydride顺-3-羧基戊烯二酸酐cis-Aconitic anhydride顺式乌头酸酐cis-ACONITIC ANHYDRIDEPropene-1,2,3-tricarboxylic anhydride顺-乌头酸酐2,5-Dihydro-2,5-dioxofuran-3-acetic acid

IUPAC name

2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid

IUPAC Traditional name

(2,5-dioxofuran-3-yl)acetic acid

Names and Identifiers

Registration numbers

CAS Number

6318-55-4

Beilstein Number

127575

MDL Number

MFCD00005524