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

C28H43NO12 — CID 18730718

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

(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (PubChem CID 18730718) has the molecular formula C28H43NO12 and a molecular weight of 585.65 g/mol. Its IUPAC name is (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
• PubChem CID: 18730718
• Molecular Formula: C28H43NO12
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.28
• IUPAC Name: (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
• SMILES: CCCCN(CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C28H43NO12/c1-2-3-16-29(17-21-40-25(34)10-6-4-8-19-38-27(36)14-12-23(30)31)18-22-41-26(35)11-7-5-9-20-39-28(37)15-13-24(32)33/h12-15H,2-11,16-22H2,1H3,(H,30,31)(H,32,33)/b14-12+,15-13+
• InChIKey: RMVWZCMKOYUVDA-QUMQEAAQSA-N
• XLogP: 2.66
• TPSA: 183.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (CID 18730718) is (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.

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

The canonical SMILES for (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is CCCCN(CCOC(=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-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?

The InChIKey is RMVWZCMKOYUVDA-QUMQEAAQSA-N. The full InChI is InChI=1S/C28H43NO12/c1-2-3-16-29(17-21-40-25(34)10-6-4-8-19-38-27(36)14-12-23(30)31)18-22-41-26(35)11-7-5-9-20-39-28(37)15-13-24(32)33/h12-15H,2-11,16-22H2,1H3,(H,30,31)(H,32,33)/b14-12+,15-13+.

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

(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid has a molecular weight of 585.65 g/mol, XLogP of 2.66, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).