tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

C24H44O9 — CID 89312256

About tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate (PubChem CID 89312256) has the molecular formula C24H44O9 and a molecular weight of 476.61 g/mol. Its IUPAC name is tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
• PubChem CID: 89312256
• Molecular Formula: C24H44O9
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.30
• IUPAC Name: tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)OCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H44O9/c1-22(2,3)31-19(25)10-13-28-16-18(30-15-12-21(27)33-24(7,8)9)17-29-14-11-20(26)32-23(4,5)6/h18H,10-17H2,1-9H3
• InChIKey: RXZHTTPWFBGJSL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate (CID 89312256) is tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)OCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate?

The InChIKey is RXZHTTPWFBGJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O9/c1-22(2,3)31-19(25)10-13-28-16-18(30-15-12-21(27)33-24(7,8)9)17-29-14-11-20(26)32-23(4,5)6/h18H,10-17H2,1-9H3.

What are the key properties of tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate?

tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate has a molecular weight of 476.61 g/mol, XLogP of 3.60, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate is sourced from PubChem (CID 89312256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).