[(2E,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] prop-2-enoate

C53H84O2 — CID 6447059

About [(2E,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] prop-2-enoate

[(2E,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] prop-2-enoate (PubChem CID 6447059) has the molecular formula C53H84O2 and a molecular weight of 753.25 g/mol. Its IUPAC name is [(2E,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] prop-2-enoate.

Molecular Properties

• Compound Name: [(2E,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] prop-2-enoate
• PubChem CID: 6447059
• Molecular Formula: C53H84O2
• Molecular Weight: 753.25 g/mol
• Exact Mass: 752.65
• IUPAC Name: [(2E,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] prop-2-enoate
• SMILES: C=CC(=O)OC/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
• InChI: InChI=1S/C53H84O2/c1-13-53(54)55-42-41-52(12)40-22-39-51(11)38-21-37-50(10)36-20-35-49(9)34-19-33-48(8)32-18-31-47(7)30-17-29-46(6)28-16-27-45(5)26-15-25-44(4)24-14-23-43(2)3/h13,23,25,27,29,31,33,35,37,39,41H,1,14-22,24,26,28,30,32,34,36,38,40,42H2,2-12H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
• InChIKey: ZFPAYOGHSALADL-AVRCVIBKSA-N
• XLogP: 17.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.25
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,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] prop-2-enoate?

The IUPAC name of [(2E,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] prop-2-enoate (CID 6447059) is [(2E,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] prop-2-enoate.

What is the SMILES notation for [(2E,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] prop-2-enoate?

The canonical SMILES for [(2E,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] prop-2-enoate is C=CC(=O)OC/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.

What is the InChIKey of [(2E,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] prop-2-enoate?

The InChIKey is ZFPAYOGHSALADL-AVRCVIBKSA-N. The full InChI is InChI=1S/C53H84O2/c1-13-53(54)55-42-41-52(12)40-22-39-51(11)38-21-37-50(10)36-20-35-49(9)34-19-33-48(8)32-18-31-47(7)30-17-29-46(6)28-16-27-45(5)26-15-25-44(4)24-14-23-43(2)3/h13,23,25,27,29,31,33,35,37,39,41H,1,14-22,24,26,28,30,32,34,36,38,40,42H2,2-12H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+.

What are the key properties of [(2E,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] prop-2-enoate?

[(2E,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] prop-2-enoate has a molecular weight of 753.25 g/mol, XLogP of 17.22, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,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] prop-2-enoate is sourced from PubChem (CID 6447059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).