3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid

C15H20O5 — CID 22616792

IUPAC3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid
SMILESCC(C)(CC(=O)C1CC2C=CC1C2)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O5/c1-15(2,20-14(19)7-13(17)18)8-12(16)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3,(H,17,18)
InChIKeyAQBXOJHVHKGWAJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.95
Rot. Bonds6

About 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid

3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 22616792) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid
PubChem CID22616792
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid
SMILESCC(C)(CC(=O)C1CC2C=CC1C2)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O5/c1-15(2,20-14(19)7-13(17)18)8-12(16)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3,(H,17,18)
InChIKeyAQBXOJHVHKGWAJ-UHFFFAOYSA-N
XLogP1.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid (CID 22616792) is 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid is CC(C)(CC(=O)C1CC2C=CC1C2)OC(=O)CC(=O)O.
What is the InChIKey of 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is AQBXOJHVHKGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2,20-14(19)7-13(17)18)8-12(16)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid?
3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 22616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).