[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate

C41H75NO2 — CID 146639437

About [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate

[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate (PubChem CID 146639437) has the molecular formula C41H75NO2 and a molecular weight of 614.06 g/mol. Its IUPAC name is [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate
• PubChem CID: 146639437
• Molecular Formula: C41H75NO2
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.58
• IUPAC Name: [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C=C\CCCCC)OC(=O)CN(C)C
• InChI: InChI=1S/C41H75NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(3,44-40(43)39-42(4)5)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,19-22H,6-13,18,23-39H2,1-5H3/b16-14-,17-15+,21-19-,22-20-
• InChIKey: MGLDMUFGSUDOCB-QPGGYTRLSA-N
• XLogP: 12.87
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	12.87
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate?

The IUPAC name of [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate (CID 146639437) is [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate is CCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C=C\CCCCC)OC(=O)CN(C)C.

What is the InChIKey of [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate?

The InChIKey is MGLDMUFGSUDOCB-QPGGYTRLSA-N. The full InChI is InChI=1S/C41H75NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(3,44-40(43)39-42(4)5)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,19-22H,6-13,18,23-39H2,1-5H3/b16-14-,17-15+,21-19-,22-20-.

What are the key properties of [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate?

[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate has a molecular weight of 614.06 g/mol, XLogP of 12.87, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 146639437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).