2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid

C8H10O4 — CID 130841450

IUPAC2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid
SMILESCC1=C(C)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyZACUJTPWYBMFGR-LURJTMIESA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds2

About 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid

2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 130841450) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID130841450
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid
SMILESCC1=C(C)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyZACUJTPWYBMFGR-LURJTMIESA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid (CID 130841450) is 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid is CC1=C(C)[C@H](CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is ZACUJTPWYBMFGR-LURJTMIESA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)/t6-/m0/s1.
What are the key properties of 2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid?
2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-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)-3,4-dimethyl-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 130841450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).