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

C19H31NO8 — CID 67427098

IUPACtert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOc1ccnc(C(O)O)c1
InChIInChI=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
InChIKeyVHPFLLIGPJTUFC-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.23
Rot. Bonds14

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 Nametert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID67427098
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOc1ccnc(C(O)O)c1
InChIInChI=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
InChIKeyVHPFLLIGPJTUFC-UHFFFAOYSA-N
XLogP1.23
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).