5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid

C10H12O5 — CID 175429687

IUPAC5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESCCC1CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C10H12O5/c1-2-4-3-5-6(9(11)12)7(10(13)14)8(4)15-5/h4-5,8H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyHKHQBAUBUCWZAO-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.65
Rot. Bonds3

About 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid

5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (PubChem CID 175429687) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
PubChem CID175429687
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESCCC1CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C10H12O5/c1-2-4-3-5-6(9(11)12)7(10(13)14)8(4)15-5/h4-5,8H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyHKHQBAUBUCWZAO-UHFFFAOYSA-N
XLogP0.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The IUPAC name of 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (CID 175429687) is 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The canonical SMILES for 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is CCC1CC2OC1C(C(=O)O)=C2C(=O)O.
What is the InChIKey of 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The InChIKey is HKHQBAUBUCWZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-4-3-5-6(9(11)12)7(10(13)14)8(4)15-5/h4-5,8H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 175429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).