4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

C28H48O7 — CID 22895711

About 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (PubChem CID 22895711) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

Molecular Properties

• Compound Name: 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
• PubChem CID: 22895711
• Molecular Formula: C28H48O7
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.34
• IUPAC Name: 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
• SMILES: CCOC(C)OC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC1CC2(C)CCC1C2(C)C
• InChI: InChI=1S/C28H48O7/c1-11-26(8,22(31)35-20-15-28(10)14-13-19(20)25(28,6)7)17-27(9,16-24(4,5)21(29)30)23(32)34-18(3)33-12-2/h18-20H,11-17H2,1-10H3,(H,29,30)
• InChIKey: FJEBDEOHJXYLOQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The IUPAC name of 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (CID 22895711) is 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

What is the SMILES notation for 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The canonical SMILES for 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is CCOC(C)OC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC1CC2(C)CCC1C2(C)C.

What is the InChIKey of 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The InChIKey is FJEBDEOHJXYLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O7/c1-11-26(8,22(31)35-20-15-28(10)14-13-19(20)25(28,6)7)17-27(9,16-24(4,5)21(29)30)23(32)34-18(3)33-12-2/h18-20H,11-17H2,1-10H3,(H,29,30).

What are the key properties of 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid has a molecular weight of 496.69 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 22895711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).