6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate

C38H68O6 — CID 58741014

About 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate

6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate (PubChem CID 58741014) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate.

Molecular Properties

• Compound Name: 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate
• PubChem CID: 58741014
• Molecular Formula: C38H68O6
• Molecular Weight: 620.96 g/mol
• Exact Mass: 620.50
• IUPAC Name: 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate
• SMILES: CCCCCCCCCCCCOC(=O)C(C)(CC)CCC(C)(CC(C)(C)C(=O)OC)C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C38H68O6/c1-11-13-14-15-16-17-18-19-20-21-26-43-32(40)36(7,12-2)24-25-37(8,28-34(3,4)31(39)42-10)33(41)44-30-27-29-22-23-38(30,9)35(29,5)6/h29-30H,11-28H2,1-10H3
• InChIKey: YGKYIXWPGJDDSA-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.96
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate?

The IUPAC name of 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate (CID 58741014) is 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate.

What is the SMILES notation for 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate?

The canonical SMILES for 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate is CCCCCCCCCCCCOC(=O)C(C)(CC)CCC(C)(CC(C)(C)C(=O)OC)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate?

The InChIKey is YGKYIXWPGJDDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O6/c1-11-13-14-15-16-17-18-19-20-21-26-43-32(40)36(7,12-2)24-25-37(8,28-34(3,4)31(39)42-10)33(41)44-30-27-29-22-23-38(30,9)35(29,5)6/h29-30H,11-28H2,1-10H3.

What are the key properties of 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate?

6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate has a molecular weight of 620.96 g/mol, XLogP of 10.00, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-dodecyl 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,6-tetramethyloctane-1,3,6-tricarboxylate is sourced from PubChem (CID 58741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).