2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate

C64H123NO7 — CID 177137480

About 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate

2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate (PubChem CID 177137480) has the molecular formula C64H123NO7 and a molecular weight of 1018.69 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate.

Molecular Properties

• Compound Name: 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate
• PubChem CID: 177137480
• Molecular Formula: C64H123NO7
• Molecular Weight: 1018.69 g/mol
• Exact Mass: 1017.93
• IUPAC Name: 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate
• SMILES: CCCCCCCCCC(CCCCCCCCC)CC(=O)OCC1(C)CC2CC(C)(COC=O)CC(COC(=O)CC(CCCCCCCCC)CCCCCCCCC)(C2)C1.CCCCN(C)CCO
• InChI: InChI=1S/C57H106O6.C7H17NO/c1-7-11-15-19-23-27-31-35-50(36-32-28-24-20-16-12-8-2)39-53(59)62-47-56(6)42-52-41-55(5,46-61-49-58)44-57(43-52,45-56)48-63-54(60)40-51(37-33-29-25-21-17-13-9-3)38-34-30-26-22-18-14-10-4;1-3-4-5-8(2)6-7-9/h49-52H,7-48H2,1-6H3;9H,3-7H2,1-2H3
• InChIKey: UHCTXXPGCONPQV-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.69
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate?

The IUPAC name of 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate (CID 177137480) is 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate.

What is the SMILES notation for 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate?

The canonical SMILES for 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate is CCCCCCCCCC(CCCCCCCCC)CC(=O)OCC1(C)CC2CC(C)(COC=O)CC(COC(=O)CC(CCCCCCCCC)CCCCCCCCC)(C2)C1.CCCCN(C)CCO.

What is the InChIKey of 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate?

The InChIKey is UHCTXXPGCONPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H106O6.C7H17NO/c1-7-11-15-19-23-27-31-35-50(36-32-28-24-20-16-12-8-2)39-53(59)62-47-56(6)42-52-41-55(5,46-61-49-58)44-57(43-52,45-56)48-63-54(60)40-51(37-33-29-25-21-17-13-9-3)38-34-30-26-22-18-14-10-4;1-3-4-5-8(2)6-7-9/h49-52H,7-48H2,1-6H3;9H,3-7H2,1-2H3.

What are the key properties of 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate?

2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate has a molecular weight of 1018.69 g/mol, XLogP of 18.12, 48 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate is sourced from PubChem (CID 177137480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).