7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate

C31H51O8- — CID 58844102

About 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate

7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate (PubChem CID 58844102) has the molecular formula C31H51O8- and a molecular weight of 551.74 g/mol. Its IUPAC name is 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate
• PubChem CID: 58844102
• Molecular Formula: C31H51O8-
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.36
• IUPAC Name: 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate
• SMILES: CCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)[O-])C(=O)OC
• InChI: InChI=1S/C31H52O8/c1-12-28(7,25(36)39-21-16-20-14-15-31(21,10)27(20,5)6)18-29(8,22(32)33)19-30(9,24(35)37-11)17-26(3,4)23(34)38-13-2/h20-21H,12-19H2,1-11H3,(H,32,33)/p-1
• InChIKey: UHJQQOJETDGJAN-UHFFFAOYSA-M
• XLogP: 4.86
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate?

The IUPAC name of 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate (CID 58844102) is 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate.

What is the SMILES notation for 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate?

The canonical SMILES for 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate is CCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)[O-])C(=O)OC.

What is the InChIKey of 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate?

The InChIKey is UHJQQOJETDGJAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H52O8/c1-12-28(7,25(36)39-21-16-20-14-15-31(21,10)27(20,5)6)18-29(8,22(32)33)19-30(9,24(35)37-11)17-26(3,4)23(34)38-13-2/h20-21H,12-19H2,1-11H3,(H,32,33)/p-1.

What are the key properties of 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate?

7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate has a molecular weight of 551.74 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-7-oxoheptanoate is sourced from PubChem (CID 58844102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).