3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H22O6 — CID 21133289

IUPAC3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(CCO)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-15(4-2,7-8-16)21-14(19)12-10-6-5-9(20-10)11(12)13(17)18/h5-6,9-12,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyVWDAGZVUEPJSLX-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.12
Rot. Bonds7

About 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 21133289) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID21133289
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(CCO)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-15(4-2,7-8-16)21-14(19)12-10-6-5-9(20-10)11(12)13(17)18/h5-6,9-12,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyVWDAGZVUEPJSLX-UHFFFAOYSA-N
XLogP1.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 21133289) is 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(CC)(CCO)OC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VWDAGZVUEPJSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-15(4-2,7-8-16)21-14(19)12-10-6-5-9(20-10)11(12)13(17)18/h5-6,9-12,16H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 21133289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).