2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione

C31H50O12 — CID 123869751

About 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione

2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione (PubChem CID 123869751) has the molecular formula C31H50O12 and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
• PubChem CID: 123869751
• Molecular Formula: C31H50O12
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.33
• IUPAC Name: 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
• SMILES: CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C(=O)CCC=C1C(=O)C=CC1=O
• InChI: InChI=1S/C31H50O12/c1-26(29(33)5-3-4-28-30(34)6-7-31(28)35)8-10-36-12-14-38-16-18-40-20-22-42-24-25-43-23-21-41-19-17-39-15-13-37-11-9-27(2)32/h4,6-7,26H,3,5,8-25H2,1-2H3
• InChIKey: RXEZDXPNLWCFOC-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?

The IUPAC name of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione (CID 123869751) is 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione.

What is the SMILES notation for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?

The canonical SMILES for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C(=O)CCC=C1C(=O)C=CC1=O.

What is the InChIKey of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?

The InChIKey is RXEZDXPNLWCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O12/c1-26(29(33)5-3-4-28-30(34)6-7-31(28)35)8-10-36-12-14-38-16-18-40-20-22-42-24-25-43-23-21-41-19-17-39-15-13-37-11-9-27(2)32/h4,6-7,26H,3,5,8-25H2,1-2H3.

What are the key properties of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?

2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 614.73 g/mol, XLogP of 2.11, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123869751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).