1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate

C41H74N2O6 — CID 158684661

About 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate

1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate (PubChem CID 158684661) has the molecular formula C41H74N2O6 and a molecular weight of 691.05 g/mol. Its IUPAC name is 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate
• PubChem CID: 158684661
• Molecular Formula: C41H74N2O6
• Molecular Weight: 691.05 g/mol
• Exact Mass: 690.55
• IUPAC Name: 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate
• SMILES: CC(C)C1CC(OC(=O)C(CCCCCCC(=O)OC2CC(C(C)C)NC(C)(C)C2)C(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)C1
• InChI: InChI=1S/C41H74N2O6/c1-26(2)29-19-30(23-39(7,8)22-29)48-37(45)33(38(46)49-32-21-35(28(5)6)43-41(11,12)25-32)17-15-13-14-16-18-36(44)47-31-20-34(27(3)4)42-40(9,10)24-31/h26-35,42-43H,13-25H2,1-12H3
• InChIKey: IFORGVFCXNWWRE-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.05
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate?

The IUPAC name of 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate (CID 158684661) is 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate.

What is the SMILES notation for 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate?

The canonical SMILES for 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate is CC(C)C1CC(OC(=O)C(CCCCCCC(=O)OC2CC(C(C)C)NC(C)(C)C2)C(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)C1.

What is the InChIKey of 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate?

The InChIKey is IFORGVFCXNWWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O6/c1-26(2)29-19-30(23-39(7,8)22-29)48-37(45)33(38(46)49-32-21-35(28(5)6)43-41(11,12)25-32)17-15-13-14-16-18-36(44)47-31-20-34(27(3)4)42-40(9,10)24-31/h26-35,42-43H,13-25H2,1-12H3.

What are the key properties of 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate?

1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate has a molecular weight of 691.05 g/mol, XLogP of 8.53, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate is sourced from PubChem (CID 158684661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).