2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C58H88O4 — CID 135625501

About 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 135625501) has the molecular formula C58H88O4 and a molecular weight of 849.34 g/mol. Its IUPAC name is 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 135625501
• Molecular Formula: C58H88O4
• Molecular Weight: 849.34 g/mol
• Exact Mass: 848.67
• IUPAC Name: 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=C(O)C(=O)C(C)=C(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
• InChI: InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-
• InChIKey: ONGWDJKIJUAIOD-LTLRQBCJSA-N
• XLogP: 17.77
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.34
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 135625501) is 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(O)C(=O)C(C)=C(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O.

What is the InChIKey of 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is ONGWDJKIJUAIOD-LTLRQBCJSA-N. The full InChI is InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-.

What are the key properties of 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?

2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 849.34 g/mol, XLogP of 17.77, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135625501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).