butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate

C18H34O7 — CID 166810956

About butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate

butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 166810956) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 166810956
• Molecular Formula: C18H34O7
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.23
• IUPAC Name: butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCOC(=O)CCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H34O7/c1-5-6-9-24-16(19)7-10-21-12-14-23-15-13-22-11-8-17(20)25-18(2,3)4/h5-15H2,1-4H3
• InChIKey: PMTQPEDYUMASGY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 166810956) is butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

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

The canonical SMILES for butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate is CCCCOC(=O)CCOCCOCCOCCC(=O)OC(C)(C)C.

What is the InChIKey of butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The InChIKey is PMTQPEDYUMASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7/c1-5-6-9-24-16(19)7-10-21-12-14-23-15-13-22-11-8-17(20)25-18(2,3)4/h5-15H2,1-4H3.

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

butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 362.46 g/mol, XLogP of 2.50, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166810956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).