[(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate

C50H93NO5 — CID 171541849

About [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate

[(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate (PubChem CID 171541849) has the molecular formula C50H93NO5 and a molecular weight of 788.30 g/mol. Its IUPAC name is [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate
• PubChem CID: 171541849
• Molecular Formula: C50H93NO5
• Molecular Weight: 788.30 g/mol
• Exact Mass: 787.71
• IUPAC Name: [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate
• SMILES: CCCC/C=C\C(CCCCCCCC)C(=O)OCCCCCCN(CC/C=C/CCOC(=O)C(CCCCCC)CCCCCCCC)C1CCCCC1O
• InChI: InChI=1S/C50H93NO5/c1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)49(53)55-43-33-23-21-31-41-51(47-39-29-30-40-48(47)52)42-32-22-24-34-44-56-50(54)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h21,23,26,36,45-48,52H,5-20,22,24-25,27-35,37-44H2,1-4H3/b23-21+,36-26-
• InChIKey: JGTGUILMMMIBBX-SCRUSGBWSA-N
• XLogP: 14.03
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.30
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate?

The IUPAC name of [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate (CID 171541849) is [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate.

What is the SMILES notation for [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate?

The canonical SMILES for [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate is CCCC/C=C\C(CCCCCCCC)C(=O)OCCCCCCN(CC/C=C/CCOC(=O)C(CCCCCC)CCCCCCCC)C1CCCCC1O.

What is the InChIKey of [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate?

The InChIKey is JGTGUILMMMIBBX-SCRUSGBWSA-N. The full InChI is InChI=1S/C50H93NO5/c1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)49(53)55-43-33-23-21-31-41-51(47-39-29-30-40-48(47)52)42-32-22-24-34-44-56-50(54)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h21,23,26,36,45-48,52H,5-20,22,24-25,27-35,37-44H2,1-4H3/b23-21+,36-26-.

What are the key properties of [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate?

[(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate has a molecular weight of 788.30 g/mol, XLogP of 14.03, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxycyclohexyl)amino]hex-3-enyl] 2-hexyldecanoate is sourced from PubChem (CID 171541849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).