[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate

C46H63NO5 — CID 90964692

About [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate

[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate (PubChem CID 90964692) has the molecular formula C46H63NO5 and a molecular weight of 710.01 g/mol. Its IUPAC name is [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate
• PubChem CID: 90964692
• Molecular Formula: C46H63NO5
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.47
• IUPAC Name: [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate
• SMILES: CC1=C(C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC2C(C)C(=O)C(=O)CC2(C)C)C(C)(C)CC(OC(=O)CCCN(C)C)C1=O
• InChI: InChI=1S/C46H63NO5/c1-32(20-15-22-34(3)25-27-38-36(5)43(50)40(48)30-45(38,7)8)18-13-14-19-33(2)21-16-23-35(4)26-28-39-37(6)44(51)41(31-46(39,9)10)52-42(49)24-17-29-47(11)12/h13-16,18-23,25-28,36,38,41H,17,24,29-31H2,1-12H3/b14-13+,20-15+,21-16+,27-25?,28-26?,32-18+,33-19+,34-22+,35-23+
• InChIKey: QYWMZZHXEYXGSR-NWEOHHRSSA-N
• XLogP: 9.94
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate?

The IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate (CID 90964692) is [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate?

The canonical SMILES for [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate is CC1=C(C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC2C(C)C(=O)C(=O)CC2(C)C)C(C)(C)CC(OC(=O)CCCN(C)C)C1=O.

What is the InChIKey of [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate?

The InChIKey is QYWMZZHXEYXGSR-NWEOHHRSSA-N. The full InChI is InChI=1S/C46H63NO5/c1-32(20-15-22-34(3)25-27-38-36(5)43(50)40(48)30-45(38,7)8)18-13-14-19-33(2)21-16-23-35(4)26-28-39-37(6)44(51)41(31-46(39,9)10)52-42(49)24-17-29-47(11)12/h13-16,18-23,25-28,36,38,41H,17,24,29-31H2,1-12H3/b14-13+,20-15+,21-16+,27-25?,28-26?,32-18+,33-19+,34-22+,35-23+.

What are the key properties of [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate?

[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate has a molecular weight of 710.01 g/mol, XLogP of 9.94, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 90964692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).