(Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid

C33H60NO11P — CID 172538487

About (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid (PubChem CID 172538487) has the molecular formula C33H60NO11P and a molecular weight of 677.81 g/mol. Its IUPAC name is (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid
• PubChem CID: 172538487
• Molecular Formula: C33H60NO11P
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.39
• IUPAC Name: (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid
• SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)/C=C\C(=O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C33H60NO11P/c1-3-5-7-9-11-13-15-17-19-21-32(38)42-27-29(45-33(39)22-20-18-16-14-12-10-8-6-4-2)28-44-46(40,41)43-26-25-34-30(35)23-24-31(36)37/h23-24,29H,3-22,25-28H2,1-2H3,(H,34,35)(H,36,37)(H,40,41)/b24-23-
• InChIKey: AUVPQWOXVHGRQB-VHXPQNKSSA-N
• XLogP: 7.17
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid (CID 172538487) is (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid is CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)/C=C\C(=O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid?

The InChIKey is AUVPQWOXVHGRQB-VHXPQNKSSA-N. The full InChI is InChI=1S/C33H60NO11P/c1-3-5-7-9-11-13-15-17-19-21-32(38)42-27-29(45-33(39)22-20-18-16-14-12-10-8-6-4-2)28-44-46(40,41)43-26-25-34-30(35)23-24-31(36)37/h23-24,29H,3-22,25-28H2,1-2H3,(H,34,35)(H,36,37)(H,40,41)/b24-23-.

What are the key properties of (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid?

(Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid has a molecular weight of 677.81 g/mol, XLogP of 7.17, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).