4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid

C14H18O6 — CID 71169619

About 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid

4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid (PubChem CID 71169619) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid
• PubChem CID: 71169619
• Molecular Formula: C14H18O6
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11
• IUPAC Name: 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCCOC(=O)C1C[C@H]2C=CC1C2
• InChI: InChI=1S/C14H18O6/c15-12(16)3-4-13(17)19-5-6-20-14(18)11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2,(H,15,16)/t9-,10?,11?/m0/s1
• InChIKey: FWJBNHFYBJVZJY-WHXUTIOJSA-N
• XLogP: 1.15
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.29
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid (CID 71169619) is 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCOC(=O)C1C[C@H]2C=CC1C2.

What is the InChIKey of 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid?

The InChIKey is FWJBNHFYBJVZJY-WHXUTIOJSA-N. The full InChI is InChI=1S/C14H18O6/c15-12(16)3-4-13(17)19-5-6-20-14(18)11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2,(H,15,16)/t9-,10?,11?/m0/s1.

What are the key properties of 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid?

4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 71169619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).