6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C48H70N2O4 — CID 146341517

About 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 146341517) has the molecular formula C48H70N2O4 and a molecular weight of 739.10 g/mol. Its IUPAC name is 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 146341517
• Molecular Formula: C48H70N2O4
• Molecular Weight: 739.10 g/mol
• Exact Mass: 738.53
• IUPAC Name: 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: COCCN(C)C1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N(C)CCOC)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C48H70N2O4/c1-35(21-17-23-37(3)25-27-41-39(5)45(51)43(33-47(41,7)8)49(11)29-31-53-13)19-15-16-20-36(2)22-18-24-38(4)26-28-42-40(6)46(52)44(34-48(42,9)10)50(12)30-32-54-14/h15-28,43-44H,29-34H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,35-19+,36-20+,37-23+,38-24+
• InChIKey: GJNBSRMZBQEOPW-XLTLNRDBSA-N
• XLogP: 10.08
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.10
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 146341517) is 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is COCCN(C)C1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N(C)CCOC)CC2(C)C)=C(C)C1=O.

What is the InChIKey of 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is GJNBSRMZBQEOPW-XLTLNRDBSA-N. The full InChI is InChI=1S/C48H70N2O4/c1-35(21-17-23-37(3)25-27-41-39(5)45(51)43(33-47(41,7)8)49(11)29-31-53-13)19-15-16-20-36(2)22-18-24-38(4)26-28-42-40(6)46(52)44(34-48(42,9)10)50(12)30-32-54-14/h15-28,43-44H,29-34H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,35-19+,36-20+,37-23+,38-24+.

What are the key properties of 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 739.10 g/mol, XLogP of 10.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 146341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).