2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid

C8H12O4 — CID 11019323

IUPAC2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid
SMILESCC[C@@H]1C(=O)OC[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-6-5(3-7(9)10)4-12-8(6)11/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyAQARPLAIJXEEPY-WDSKDSINSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds3

About 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid

2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid (PubChem CID 11019323) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid
PubChem CID11019323
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid
SMILESCC[C@@H]1C(=O)OC[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-6-5(3-7(9)10)4-12-8(6)11/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyAQARPLAIJXEEPY-WDSKDSINSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid (CID 11019323) is 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid is CC[C@@H]1C(=O)OC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid?
The InChIKey is AQARPLAIJXEEPY-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-6-5(3-7(9)10)4-12-8(6)11/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid?
2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]acetic acid is sourced from PubChem (CID 11019323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).