5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene

C44H66O4P2 — CID 59256096

About 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene

5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene (PubChem CID 59256096) has the molecular formula C44H66O4P2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 59256096
• Molecular Formula: C44H66O4P2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.44
• IUPAC Name: 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
• SMILES: CC1=CC(OP(C)(C)=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OP(C)(C)=O)CC1(C)C
• InChI: InChI=1S/C44H66O4P2/c1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)47-49(11,12)45)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)48-50(13,14)46/h15-29,39-41H,30-32H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+
• InChIKey: VDJGLGJILOKXGE-DUPZBNAYSA-N
• XLogP: 13.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene (CID 59256096) is 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene.

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

The canonical SMILES for 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene is CC1=CC(OP(C)(C)=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OP(C)(C)=O)CC1(C)C.

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

The InChIKey is VDJGLGJILOKXGE-DUPZBNAYSA-N. The full InChI is InChI=1S/C44H66O4P2/c1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)47-49(11,12)45)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)48-50(13,14)46/h15-29,39-41H,30-32H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+.

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

5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 720.96 g/mol, XLogP of 13.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 59256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).