(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid

C8H12O4 — CID 102013083

IUPAC(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-5-6(7(9)10)4(2)8(11)12-5/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1
InChIKeyKNNVTRBFLCLSJM-HCWXCVPCSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds2

About (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid

(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 102013083) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID102013083
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-5-6(7(9)10)4(2)8(11)12-5/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1
InChIKeyKNNVTRBFLCLSJM-HCWXCVPCSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid (CID 102013083) is (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid is CC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is KNNVTRBFLCLSJM-HCWXCVPCSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-6(7(9)10)4(2)8(11)12-5/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1.
What are the key properties of (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid?
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102013083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).