(E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid

C30H48N2O12 — CID 18730716

About (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid

(E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (PubChem CID 18730716) has the molecular formula C30H48N2O12 and a molecular weight of 628.72 g/mol. Its IUPAC name is (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
• PubChem CID: 18730716
• Molecular Formula: C30H48N2O12
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.32
• IUPAC Name: (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
• SMILES: CCCCN(CCNCCOC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C30H48N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h12-15,31H,2-11,16-24H2,1H3,(H,33,34)(H,35,36)/b14-12+,15-13+
• InChIKey: PQZDBPIUUJEPGR-QUMQEAAQSA-N
• XLogP: 2.25
• TPSA: 195.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (CID 18730716) is (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is CCCCN(CCNCCOC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?

The InChIKey is PQZDBPIUUJEPGR-QUMQEAAQSA-N. The full InChI is InChI=1S/C30H48N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h12-15,31H,2-11,16-24H2,1H3,(H,33,34)(H,35,36)/b14-12+,15-13+.

What are the key properties of (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?

(E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid has a molecular weight of 628.72 g/mol, XLogP of 2.25, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).