3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18O6 — CID 18509352

IUPAC3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOCC(O)(C(=O)O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O6/c1-2-19-6-13(18,12(16)17)10-8-4-3-7(5-8)9(10)11(14)15/h3-4,7-10,18H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyDYLPYYWCJBJHSO-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.36
Rot. Bonds6

About 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18509352) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18509352
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOCC(O)(C(=O)O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O6/c1-2-19-6-13(18,12(16)17)10-8-4-3-7(5-8)9(10)11(14)15/h3-4,7-10,18H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyDYLPYYWCJBJHSO-UHFFFAOYSA-N
XLogP0.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18509352) is 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOCC(O)(C(=O)O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DYLPYYWCJBJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-2-19-6-13(18,12(16)17)10-8-4-3-7(5-8)9(10)11(14)15/h3-4,7-10,18H,2,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18509352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).