2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol

C51H74O2 — CID 163201273

About 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol

2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol (PubChem CID 163201273) has the molecular formula C51H74O2 and a molecular weight of 719.15 g/mol. Its IUPAC name is 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol.

Molecular Properties

• Compound Name: 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
• PubChem CID: 163201273
• Molecular Formula: C51H74O2
• Molecular Weight: 719.15 g/mol
• Exact Mass: 718.57
• IUPAC Name: 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
• SMILES: CC(C)=CCC/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/Cc1c(C)c(O)c2ccccc2c1O
• InChI: InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24-,41-26-,42-28+,43-30-,44-32+,45-36+
• InChIKey: OIEZRVBFVPGODT-LKLRYNRRSA-N
• XLogP: 16.15
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.15
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol?

The IUPAC name of 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol (CID 163201273) is 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol.

What is the SMILES notation for 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol?

The canonical SMILES for 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol is CC(C)=CCC/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/Cc1c(C)c(O)c2ccccc2c1O.

What is the InChIKey of 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol?

The InChIKey is OIEZRVBFVPGODT-LKLRYNRRSA-N. The full InChI is InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24-,41-26-,42-28+,43-30-,44-32+,45-36+.

What are the key properties of 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol?

2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol has a molecular weight of 719.15 g/mol, XLogP of 16.15, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol is sourced from PubChem (CID 163201273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).