tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate

C19H31NO8 — CID 67427098

About tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 67427098) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 67427098
• Molecular Formula: C19H31NO8
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOc1ccnc(C(O)O)c1
• InChI: InChI=1S/C19H31NO8/c1-19(2,3)28-17(21)5-7-24-8-9-25-10-11-26-12-13-27-15-4-6-20-16(14-15)18(22)23/h4,6,14,18,22-23H,5,7-13H2,1-3H3
• InChIKey: VHPFLLIGPJTUFC-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate (CID 67427098) is tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOc1ccnc(C(O)O)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is VHPFLLIGPJTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO8/c1-19(2,3)28-17(21)5-7-24-8-9-25-10-11-26-12-13-27-15-4-6-20-16(14-15)18(22)23/h4,6,14,18,22-23H,5,7-13H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 401.46 g/mol, XLogP of 1.23, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 67427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).