[(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate

C47H88NO9P — CID 158038652

About [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate

[(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 158038652) has the molecular formula C47H88NO9P and a molecular weight of 842.19 g/mol. Its IUPAC name is [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 158038652
• Molecular Formula: C47H88NO9P
• Molecular Weight: 842.19 g/mol
• Exact Mass: 841.62
• IUPAC Name: [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\C(CCCCCC)C(=O)O[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(C)CC
• InChI: InChI=1S/C47H88NO9P/c1-7-11-14-17-19-21-22-23-24-25-26-27-29-31-34-37-45(49)54-40-44(41-56-58(52,53-6)55-39-38-48-46(50)42(5)10-4)57-47(51)43(35-32-16-13-9-3)36-33-30-28-20-18-15-12-8-2/h23-24,33,36,42-44H,7-22,25-32,34-35,37-41H2,1-6H3,(H,48,50)/b24-23+,36-33-/t42?,43?,44-,58?/m0/s1
• InChIKey: LGWGRJWJLNFFCU-CKODGOIKSA-N
• XLogP: 13.32
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.19
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate (CID 158038652) is [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C\C(CCCCCC)C(=O)O[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(C)CC.

What is the InChIKey of [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is LGWGRJWJLNFFCU-CKODGOIKSA-N. The full InChI is InChI=1S/C47H88NO9P/c1-7-11-14-17-19-21-22-23-24-25-26-27-29-31-34-37-45(49)54-40-44(41-56-58(52,53-6)55-39-38-48-46(50)42(5)10-4)57-47(51)43(35-32-16-13-9-3)36-33-30-28-20-18-15-12-8-2/h23-24,33,36,42-44H,7-22,25-32,34-35,37-41H2,1-6H3,(H,48,50)/b24-23+,36-33-/t42?,43?,44-,58?/m0/s1.

What are the key properties of [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate?

[(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 842.19 g/mol, XLogP of 13.32, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 158038652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).