2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid

C8H10O4 — CID 169491500

IUPAC2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid
SMILESCC1=C[C@](C)(CC(=O)O)OC1=O
InChIInChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)/t8-/m1/s1
InChIKeyCUYYJUFSLQRLEZ-MRVPVSSYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds2

About 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid

2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid (PubChem CID 169491500) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid
PubChem CID169491500
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid
SMILESCC1=C[C@](C)(CC(=O)O)OC1=O
InChIInChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)/t8-/m1/s1
InChIKeyCUYYJUFSLQRLEZ-MRVPVSSYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 9543112
4-Carboxymethyl-4-methylbut-2-en-1,4-olide
CID 440385
2-Furanacetic acid, 2,5-dihydro-4-methyl-5-oxo-
CID 6454820
4-Carboxymethyl-2,4-dimethylbut-2-en-1,4
CID 85975395
Methyl 2,2-dimethyl-2,5-dihydrofuran-3-carboxylate
CID 125424313
[(2s)-2-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]acetic Acid
CID 49866511
dimethyl (2Z)-2-(1-hydroxy-1-methylethyl)-2-butenedioate
CID 10998060
(1)-Tetrahydro-2,2-dimethyl-5-oxo-3-furoic acid
CID 44153749
Methyl 2,2-dimethyl-5-oxofuran-3-carboxylate
CID 11052069
(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 11629952
5,5-Dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid
CID 12867454
Ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate
CID 15416932

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid (CID 169491500) is 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid is CC1=C[C@](C)(CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid?
The InChIKey is CUYYJUFSLQRLEZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)/t8-/m1/s1.
What are the key properties of 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid?
2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid has a molecular weight of 170.16 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-dimethyl-5-oxofuran-2-yl]acetic acid is sourced from PubChem (CID 169491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).