2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C54H96O3 — CID 54591644

About 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 54591644) has the molecular formula C54H96O3 and a molecular weight of 793.36 g/mol. Its IUPAC name is 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 54591644
• Molecular Formula: C54H96O3
• Molecular Weight: 793.36 g/mol
• Exact Mass: 792.74
• IUPAC Name: 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O
• InChI: InChI=1S/C54H96O3/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-38-54(13,57)39-37-51-50(12)52(55)48(10)49(11)53(51)56/h34,36,40-45,57H,14-33,35,37-39H2,1-13H3/b46-34+,47-36+
• InChIKey: QNTBVBCJADRBAI-YGBKRSASSA-N
• XLogP: 16.63
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.36
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 54591644) is 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O.

What is the InChIKey of 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is QNTBVBCJADRBAI-YGBKRSASSA-N. The full InChI is InChI=1S/C54H96O3/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-38-54(13,57)39-37-51-50(12)52(55)48(10)49(11)53(51)56/h34,36,40-45,57H,14-33,35,37-39H2,1-13H3/b46-34+,47-36+.

What are the key properties of 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 793.36 g/mol, XLogP of 16.63, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54591644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).