(6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol

C60H116O11 — CID 6480649

About (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol

(6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol (PubChem CID 6480649) has the molecular formula C60H116O11 and a molecular weight of 1013.58 g/mol. Its IUPAC name is (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol.

Molecular Properties

• Compound Name: (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol
• PubChem CID: 6480649
• Molecular Formula: C60H116O11
• Molecular Weight: 1013.58 g/mol
• Exact Mass: 1012.85
• IUPAC Name: (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol
• SMILES: C=CC(C)(O)CC/C=C(\C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
• InChI: InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+
• InChIKey: CUPLZMVFUZLYGI-KCLLREKZSA-N
• XLogP: 11.66
• TPSA: 222.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.58
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol?

The IUPAC name of (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol (CID 6480649) is (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol.

What is the SMILES notation for (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol?

The canonical SMILES for (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol is C=CC(C)(O)CC/C=C(\C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C.

What is the InChIKey of (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol?

The InChIKey is CUPLZMVFUZLYGI-KCLLREKZSA-N. The full InChI is InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+.

What are the key properties of (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol?

(6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol has a molecular weight of 1013.58 g/mol, XLogP of 11.66, 43 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol is sourced from PubChem (CID 6480649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).