[4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate

C44H82N2O6 — CID 172766791

About [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate

[4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate (PubChem CID 172766791) has the molecular formula C44H82N2O6 and a molecular weight of 735.15 g/mol. Its IUPAC name is [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate
• PubChem CID: 172766791
• Molecular Formula: C44H82N2O6
• Molecular Weight: 735.15 g/mol
• Exact Mass: 734.62
• IUPAC Name: [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCCNCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(N)=O
• InChI: InChI=1S/C44H82N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)51-39-40(50-38-37-46-6-3)43(44(45)49)52-42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40,43,46H,4-18,23-39H2,1-3H3,(H2,45,49)/b21-19-,22-20-
• InChIKey: MKMZTCVYQMUBCF-WRBBJXAJSA-N
• XLogP: 11.00
• TPSA: 116.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.15
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate?

The IUPAC name of [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate (CID 172766791) is [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate?

The canonical SMILES for [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCCNCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(N)=O.

What is the InChIKey of [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate?

The InChIKey is MKMZTCVYQMUBCF-WRBBJXAJSA-N. The full InChI is InChI=1S/C44H82N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)51-39-40(50-38-37-46-6-3)43(44(45)49)52-42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40,43,46H,4-18,23-39H2,1-3H3,(H2,45,49)/b21-19-,22-20-.

What are the key properties of [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate?

[4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate has a molecular weight of 735.15 g/mol, XLogP of 11.00, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[2-(ethylamino)ethoxy]-3-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 172766791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).