2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate

C7H6ClO4- — CID 25201474

IUPAC2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate
SMILESCC1(CC(=O)[O-])C=C(Cl)C(=O)O1
InChIInChI=1S/C7H7ClO4/c1-7(3-5(9)10)2-4(8)6(11)12-7/h2H,3H2,1H3,(H,9,10)/p-1
InChIKeyBDTNFJWOCDMXJH-UHFFFAOYSA-M
MW189.57 g/mol
LogP-0.44
Rot. Bonds2

About 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate

2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate (PubChem CID 25201474) has the molecular formula C7H6ClO4- and a molecular weight of 189.57 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate
PubChem CID25201474
Molecular FormulaC7H6ClO4-
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate
SMILESCC1(CC(=O)[O-])C=C(Cl)C(=O)O1
InChIInChI=1S/C7H7ClO4/c1-7(3-5(9)10)2-4(8)6(11)12-7/h2H,3H2,1H3,(H,9,10)/p-1
InChIKeyBDTNFJWOCDMXJH-UHFFFAOYSA-M
XLogP-0.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 25244290
2-(2-Methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 9543112
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
2-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102514945
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
2-Chloro-4-fluoromuconolactone
CID 44123353
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
(+)-2-Chloromuconolactone
CID 25201600
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 23615187
2-Furanacetic acid, alpha-chloro-2,5-dihydro-2-methyl-5-oxo-, methyl ester
CID 101988044

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate?
The IUPAC name of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate (CID 25201474) is 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate.
What is the SMILES notation for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate?
The canonical SMILES for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate is CC1(CC(=O)[O-])C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate?
The InChIKey is BDTNFJWOCDMXJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO4/c1-7(3-5(9)10)2-4(8)6(11)12-7/h2H,3H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate?
2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate has a molecular weight of 189.57 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 25201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).