2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid

C7H7ClO4 — CID 25201475

IUPAC2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
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)
InChIKeyBDTNFJWOCDMXJH-UHFFFAOYSA-N
MW190.58 g/mol
LogP0.90
Rot. Bonds2

About 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid

2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid (PubChem CID 25201475) has the molecular formula C7H7ClO4 and a molecular weight of 190.58 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
PubChem CID25201475
Molecular FormulaC7H7ClO4
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
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)
InChIKeyBDTNFJWOCDMXJH-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Carboxymethyl-4-methylbut-2-en-1,4-olide
CID 440385
4-Carboxymethyl-2,4-dimethylbut-2-en-1,4
CID 85975395
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
[(2s)-2-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]acetic Acid
CID 49866511
2-Chloromuconolactone
CID 3018678
2-(2,4-Dimethyl-5-oxouran-2-yl)acetic acid
CID 169491500
2-Chloro-4-methyl-muconolactone
CID 25201474
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 35
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
2-[(2R)-4-chloro-2-fluoro-5-oxofuran-2-yl]acetic acid
CID 44123354

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid (CID 25201475) is 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid 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)acetic acid?
The InChIKey is BDTNFJWOCDMXJH-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid has a molecular weight of 190.58 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 25201475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).