2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid

C8H12O4 — CID 42648021

IUPAC2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid
SMILESCCC1(C)OC(=O)CC1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-8(2)5(7(10)11)4-6(9)12-8/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyBDBXSROXDJGCEC-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.80
Rot. Bonds2

About 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid

2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 42648021) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID42648021
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid
SMILESCCC1(C)OC(=O)CC1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-8(2)5(7(10)11)4-6(9)12-8/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyBDBXSROXDJGCEC-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid (CID 42648021) is 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid is CCC1(C)OC(=O)CC1C(=O)O.
What is the InChIKey of 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is BDBXSROXDJGCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-8(2)5(7(10)11)4-6(9)12-8/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid?
2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 42648021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).