[(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate

C41H73NO3 — CID 86684837

About [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate

[(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate (PubChem CID 86684837) has the molecular formula C41H73NO3 and a molecular weight of 628.04 g/mol. Its IUPAC name is [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate
• PubChem CID: 86684837
• Molecular Formula: C41H73NO3
• Molecular Weight: 628.04 g/mol
• Exact Mass: 627.56
• IUPAC Name: [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCN(C)C
• InChI: InChI=1S/C41H73NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)40(45-41(44)37-38-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: GQWNXDVMFGMOCO-KWXKLSQISA-N
• XLogP: 12.05
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.04
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate?

The IUPAC name of [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate (CID 86684837) is [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate?

The canonical SMILES for [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCN(C)C.

What is the InChIKey of [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate?

The InChIKey is GQWNXDVMFGMOCO-KWXKLSQISA-N. The full InChI is InChI=1S/C41H73NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)40(45-41(44)37-38-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate?

[(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate has a molecular weight of 628.04 g/mol, XLogP of 12.05, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 86684837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).