(12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one

C46H81NO — CID 58559594

About (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one

(12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one (PubChem CID 58559594) has the molecular formula C46H81NO and a molecular weight of 664.16 g/mol. Its IUPAC name is (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one.

Molecular Properties

• Compound Name: (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
• PubChem CID: 58559594
• Molecular Formula: C46H81NO
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.63
• IUPAC Name: (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCC(N(C)C)C1
• InChI: InChI=1S/C46H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-46(48)44-39-40-45(42-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,43-45H,5-6,8,10-12,17-18,23-42H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-
• InChIKey: LRXYZQYAHLRIOT-PLCAWLAJSA-N
• XLogP: 14.48
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?

The IUPAC name of (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one (CID 58559594) is (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one.

What is the SMILES notation for (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?

The canonical SMILES for (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCC(N(C)C)C1.

What is the InChIKey of (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?

The InChIKey is LRXYZQYAHLRIOT-PLCAWLAJSA-N. The full InChI is InChI=1S/C46H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-46(48)44-39-40-45(42-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,43-45H,5-6,8,10-12,17-18,23-42H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-.

What are the key properties of (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?

(12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one has a molecular weight of 664.16 g/mol, XLogP of 14.48, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,15Z,18Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one is sourced from PubChem (CID 58559594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).