[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate

C45H81NO2 — CID 134388249

About [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate

[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 134388249) has the molecular formula C45H81NO2 and a molecular weight of 668.15 g/mol. Its IUPAC name is [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
• PubChem CID: 134388249
• Molecular Formula: C45H81NO2
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.63
• IUPAC Name: [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C1CCCCC1N(C)C
• InChI: InChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-42(48-45(47)43-40-36-37-41-44(43)46(3)4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,42-44H,5-11,16-17,22-41H2,1-4H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: SACNYLLXAWDXTD-QYCRHRGJSA-N
• XLogP: 14.04
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?

The IUPAC name of [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate (CID 134388249) is [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate.

What is the SMILES notation for [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?

The canonical SMILES for [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate is CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C1CCCCC1N(C)C.

What is the InChIKey of [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?

The InChIKey is SACNYLLXAWDXTD-QYCRHRGJSA-N. The full InChI is InChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-42(48-45(47)43-40-36-37-41-44(43)46(3)4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,42-44H,5-11,16-17,22-41H2,1-4H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?

[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 668.15 g/mol, XLogP of 14.04, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 134388249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).